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1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine
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ChemBase ID:
370217
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Molecular Formular:
C20H30N4O2S2
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Molecular Mass:
422.6078
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Monoisotopic Mass:
422.18101822
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SMILES and InChIs
SMILES:
S(=O)(=O)(Nc1ccc(N2CCC(NC(Cc3cscc3)C)CC2)cc1)N(C)C
Canonical SMILES:
CC(Cc1cscc1)NC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)N(C)C
InChI:
InChI=1S/C20H30N4O2S2/c1-16(14-17-10-13-27-15-17)21-18-8-11-24(12-9-18)20-6-4-19(5-7-20)22-28(25,26)23(2)3/h4-7,10,13,15-16,18,21-22H,8-9,11-12,14H2,1-3H3
InChIKey:
FVRCNVQFWXEACL-UHFFFAOYSA-N
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Cite this record
CBID:370217 http://www.chembase.cn/molecule-370217.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine
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IUPAC Traditional name
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1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine
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Synonyms
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N,N-dimethyl-N'-[4-(4-{[1-methyl-2-(3-thienyl)ethyl]amino}-1-piperidinyl)phenyl]sulfamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.0580635
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.95085025
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LogD (pH = 7.4)
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-0.24789889
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Log P
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2.2996361
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Molar Refractivity
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116.7865 cm3
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Polarizability
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45.673573 Å3
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Polar Surface Area
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64.68 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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2.95
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LOG S
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-4.73
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Polar Surface Area
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64.68 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent