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

• ChemBase ID: 397658
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(NCC(OC)CC)c1cc(C(=O)N2CCCNCC2)ccc1
• Canonical SMILES: CCC(CNS(=O)(=O)c1cccc(c1)C(=O)N1CCNCCC1)OC
• InChI: InChI=1S/C17H27N3O4S/c1-3-15(24-2)13-19-25(22,23)16-7-4-6-14(12-16)17(21)20-10-5-8-18-9-11-20/h4,6-7,12,15,18-19H,3,5,8-11,13H2,1-2H3
• InChIKey: IUYZELMYPJQEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.89728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3606837
• LogD (pH = 7.4): -0.72822374
• Log P: 0.3183886
• Molar Refractivity: 97.5915 cm^3
• Polarizability: 38.374523 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -3.49
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6