4-(1,4-diazepane-1-carbonyl)-N-(oxolan-3-yl)benzene-1-sulfonamide

• ChemBase ID: 763134
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)N2CCCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCOC1)N1CCNCCC1
• InChI: InChI=1S/C16H23N3O4S/c20-16(19-9-1-7-17-8-10-19)13-2-4-15(5-3-13)24(21,22)18-14-6-11-23-12-14/h2-5,14,17-18H,1,6-12H2
• InChIKey: SDEKOHNUIAMTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-diazepane-1-carbonyl)-N-(oxolan-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(1,4-diazepane-1-carbonyl)-N-(oxolan-3-yl)benzenesulfonamide
• Synonyms: 4-(1,4-diazepan-1-ylcarbonyl)-N-(tetrahydro-3-furanyl)benzenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.74
• LOG S: -2.46
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 91.2153 cm^3
• Polarizability: 35.82525 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.897802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3515806
• LogD (pH = 7.4): -1.7191201
• Log P: -0.67245257