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4-[(2,2-difluoroethyl)sulfamoyl]-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}benzamide
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ChemBase ID:
370939
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Molecular Formular:
C15H21F2N3O3S
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Molecular Mass:
361.4073464
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Monoisotopic Mass:
361.12716899
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SMILES and InChIs
SMILES:
S(=O)(=O)(NCC(F)F)c1ccc(C(=O)NCC[C@@H]2NCCC2)cc1
Canonical SMILES:
FC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCC[C@H]1CCCN1)F
InChI:
InChI=1S/C15H21F2N3O3S/c16-14(17)10-20-24(22,23)13-5-3-11(4-6-13)15(21)19-9-7-12-2-1-8-18-12/h3-6,12,14,18,20H,1-2,7-10H2,(H,19,21)/t12-/m1/s1
InChIKey:
BNGOIINWQCIZJY-GFCCVEGCSA-N
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Cite this record
CBID:370939 http://www.chembase.cn/molecule-370939.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(2,2-difluoroethyl)sulfamoyl]-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}benzamide
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IUPAC Traditional name
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4-[(2,2-difluoroethyl)sulfamoyl]-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}benzamide
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Synonyms
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4-{[(2,2-difluoroethyl)amino]sulfonyl}-N-{2-[(2R)-2-pyrrolidinyl]ethyl}benzamide
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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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8.879513
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-2.7110503
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LogD (pH = 7.4)
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-1.9744327
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Log P
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-0.5828133
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Molar Refractivity
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86.4491 cm3
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Polarizability
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33.547718 Å3
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Polar Surface Area
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87.3 Å2
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Rotatable Bonds
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7
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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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3
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Log P
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1.0
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LOG S
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-2.69
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Polar Surface Area
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87.3 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