3-(1,4-diazepane-1-carbonyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 314263
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(NCc1ncccc1)c1cc(C(=O)N2CCCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccccn1)N1CCNCCC1
• InChI: InChI=1S/C18H22N4O3S/c23-18(22-11-4-8-19-10-12-22)15-5-3-7-17(13-15)26(24,25)21-14-16-6-1-2-9-20-16/h1-3,5-7,9,13,19,21H,4,8,10-12,14H2
• InChIKey: KRMAVDHKPOABSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-carbonyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(1,4-diazepane-1-carbonyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• Synonyms: 3-(1,4-diazepan-1-ylcarbonyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.88656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6814847
• LogD (pH = 7.4): -1.0322729
• Log P: 0.013404524
• Molar Refractivity: 99.5387 cm^3
• Polarizability: 38.991592 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.28
• LOG S: -1.7
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4