4-(azepane-1-carbonyl)-N-(1H-imidazol-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 781302
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1ccc(C(=O)N2CCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ncc[nH]1)N1CCCCCC1
• InChI: InChI=1S/C17H22N4O3S/c22-17(21-11-3-1-2-4-12-21)14-5-7-15(8-6-14)25(23,24)20-13-16-18-9-10-19-16/h5-10,20H,1-4,11-13H2,(H,18,19)
• InChIKey: RNWOGZVKWUSCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepane-1-carbonyl)-N-(1H-imidazol-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(azepane-1-carbonyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
• Synonyms: 4-(1-azepanylcarbonyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.867768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45261446
• LogD (pH = 7.4): 1.0498233
• Log P: 1.0750494
• Molar Refractivity: 95.6218 cm^3
• Polarizability: 37.042786 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -2.49
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4