4-(1,4-diazepane-1-sulfonyl)-N-(pyridin-3-yl)benzamide

• ChemBase ID: 534533
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(N1CCNCCC1)c1ccc(C(=O)Nc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCNCCC1)Nc1cccnc1
• InChI: InChI=1S/C17H20N4O3S/c22-17(20-15-3-1-8-19-13-15)14-4-6-16(7-5-14)25(23,24)21-11-2-9-18-10-12-21/h1,3-8,13,18H,2,9-12H2,(H,20,22)
• InChIKey: BTBOHKVNLCBPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-diazepane-1-sulfonyl)-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 4-(1,4-diazepane-1-sulfonyl)-N-(pyridin-3-yl)benzamide
• Synonyms: 4-(1,4-diazepan-1-ylsulfonyl)-N-3-pyridinylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.22793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0631883
• LogD (pH = 7.4): -0.30189317
• Log P: 0.4248725
• Molar Refractivity: 97.0067 cm^3
• Polarizability: 37.33695 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -2.97
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3