3-(1,4-diazepane-1-carbonyl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 831536
• Molecular Formular: C17H24N6O3S
• Molecular Mass: 392.47586
• Monoisotopic Mass: 392.16305966
• SMILES: S(=O)(=O)(NC(c1n(cnn1)C)C)c1cc(C(=O)N2CCCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC(c1nncn1C)C)N1CCNCCC1
• InChI: InChI=1S/C17H24N6O3S/c1-13(16-20-19-12-22(16)2)21-27(25,26)15-6-3-5-14(11-15)17(24)23-9-4-7-18-8-10-23/h3,5-6,11-13,18,21H,4,7-10H2,1-2H3
• InChIKey: LWRKFEWVCAPKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-carbonyl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(1,4-diazepane-1-carbonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
• Synonyms: 3-(1,4-diazepan-1-ylcarbonyl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7416964
• LogD (pH = 7.4): -2.109147
• Log P: -1.065137
• Molar Refractivity: 104.1064 cm^3
• Polarizability: 39.479992 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.9
• LOG S: -2.6
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4