4-acetyl-N-{3-[(dimethylsulfamoyl)amino]phenyl}-1,4-diazepane-1-carboxamide

• ChemBase ID: 683421
• Molecular Formular: C16H25N5O4S
• Molecular Mass: 383.4658
• Monoisotopic Mass: 383.16272531
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCN(C(=O)C)CCC2)ccc1)N(C)C
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N5O4S/c1-13(22)20-8-5-9-21(11-10-20)16(23)17-14-6-4-7-15(12-14)18-26(24,25)19(2)3/h4,6-7,12,18H,5,8-11H2,1-3H3,(H,17,23)
• InChIKey: JMAVXYJVCXYFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-{3-[(dimethylsulfamoyl)amino]phenyl}-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-acetyl-N-{3-[(dimethylsulfamoyl)amino]phenyl}-1,4-diazepane-1-carboxamide
• Synonyms: 4-acetyl-N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.728026
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1768302
• LogD (pH = 7.4): -1.1770076
• Log P: -1.1768266
• Molar Refractivity: 99.8291 cm^3
• Polarizability: 38.466885 Å^3
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.49
• LOG S: -2.89
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 2