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

• ChemBase ID: 716533
• Molecular Formular: C21H34N4O4S
• Molecular Mass: 438.58406
• Monoisotopic Mass: 438.23007659
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2C(=O)NCCCC2)cc(c1)NCCC(C)C)NC(C)C
• Canonical SMILES: CC(CCNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)N[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C21H34N4O4S/c1-14(2)8-10-22-17-11-16(12-18(13-17)30(28,29)25-15(3)4)20(26)24-19-7-5-6-9-23-21(19)27/h11-15,19,22,25H,5-10H2,1-4H3,(H,23,27)(H,24,26)/t19-/m0/s1
• InChIKey: USRJTUMNZPXDGY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.941176
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6897287
• LogD (pH = 7.4): 1.6902617
• Log P: 1.6913874
• Molar Refractivity: 119.5619 cm^3
• Polarizability: 45.874767 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.86
• LOG S: -4.01
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 6