3-[(cyclopropylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 642197
• Molecular Formular: C20H30N4O4S
• Molecular Mass: 422.5416
• Monoisotopic Mass: 422.19877646
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2C(=O)NCCCC2)cc(c1)NCC1CC1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCC2CC2)cc(c1)C(=O)N[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C20H30N4O4S/c1-13(2)24-29(27,28)17-10-15(9-16(11-17)22-12-14-6-7-14)19(25)23-18-5-3-4-8-21-20(18)26/h9-11,13-14,18,22,24H,3-8,12H2,1-2H3,(H,21,26)(H,23,25)/t18-/m0/s1
• InChIKey: IECZFIHTVDCBDN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: 3-[(cyclopropylmethyl)amino]-5-(isopropylsulfamoyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 3-[(cyclopropylmethyl)amino]-5-[(isopropylamino)sulfonyl]-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.941036
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.85968125
• LogD (pH = 7.4): 0.8599242
• Log P: 0.86104655
• Molar Refractivity: 113.0817 cm^3
• Polarizability: 43.323627 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.85
• LOG S: -3.73
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 6