N-[2-(4-chlorobenzenesulfonamido)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 343661
• Molecular Formular: C14H17ClN4O5S
• Molecular Mass: 388.82658
• Monoisotopic Mass: 388.06081834
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)C1NC(=O)NC(=O)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H17ClN4O5S/c15-9-1-3-10(4-2-9)25(23,24)17-8-7-16-13(21)11-5-6-12(20)19-14(22)18-11/h1-4,11,17H,5-8H2,(H,16,21)(H2,18,19,20,22)
• InChIKey: WGMPZMPWBNHAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.614091
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.5824308
• LogD (pH = 7.4): -0.58475256
• Log P: -0.5824011
• Molar Refractivity: 88.9977 cm^3
• Polarizability: 35.361694 Å^3
• Polar Surface Area: 133.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.16
• LOG S: -3.48
• Polar Surface Area: 133.47 Å^2
• Rotatable Bonds: 5