4-(1,4-diazepane-1-sulfonyl)-N-phenylbenzamide

• ChemBase ID: 471917
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(N1CCNCCC1)c1ccc(C(=O)Nc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCNCCC1)Nc1ccccc1
• InChI: InChI=1S/C18H21N3O3S/c22-18(20-16-5-2-1-3-6-16)15-7-9-17(10-8-15)25(23,24)21-13-4-11-19-12-14-21/h1-3,5-10,19H,4,11-14H2,(H,20,22)
• InChIKey: PYJDCFAQMFBPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-diazepane-1-sulfonyl)-N-phenylbenzamide
• IUPAC Traditional name: 4-(1,4-diazepane-1-sulfonyl)-N-phenylbenzamide
• Synonyms: 4-(1,4-diazepan-1-ylsulfonyl)-N-phenylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.3
• LOG S: -3.79
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 99.1636 cm^3
• Polarizability: 38.21778 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.748763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8178752
• LogD (pH = 7.4): 0.91614664
• Log P: 1.6425449