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3-{[2-(2-oxopiperidin-1-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
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ChemBase ID:
510109
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Molecular Formular:
C17H23N3O4S
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Molecular Mass:
365.44722
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Monoisotopic Mass:
365.14092723
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1cc(C(=O)NCC=C)ccc1)NCCN1C(=O)CCCC1
Canonical SMILES:
C=CCNC(=O)c1cccc(c1)S(=O)(=O)NCCN1CCCCC1=O
InChI:
InChI=1S/C17H23N3O4S/c1-2-9-18-17(22)14-6-5-7-15(13-14)25(23,24)19-10-12-20-11-4-3-8-16(20)21/h2,5-7,13,19H,1,3-4,8-12H2,(H,18,22)
InChIKey:
YAJMZTXGKQNOOT-UHFFFAOYSA-N
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Cite this record
CBID:510109 http://www.chembase.cn/molecule-510109.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{[2-(2-oxopiperidin-1-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
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IUPAC Traditional name
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3-{[2-(2-oxopiperidin-1-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
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Synonyms
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N-allyl-3-({[2-(2-oxopiperidin-1-yl)ethyl]amino}sulfonyl)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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9.879854
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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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LogD (pH = 5.5)
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0.52561307
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LogD (pH = 7.4)
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0.52435714
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Log P
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0.52562934
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Molar Refractivity
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96.037 cm3
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Polarizability
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37.13862 Å3
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Polar Surface Area
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95.58 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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2
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Log P
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1.1
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LOG S
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-2.8
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Polar Surface Area
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95.58 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent