N-[2-(4-chlorobenzenesulfonamido)ethyl]quinoxaline-5-carboxamide

• ChemBase ID: 755900
• Molecular Formular: C17H15ClN4O3S
• Molecular Mass: 390.844
• Monoisotopic Mass: 390.05533904
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)c1c2nccnc2ccc1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C17H15ClN4O3S/c18-12-4-6-13(7-5-12)26(24,25)22-11-10-21-17(23)14-2-1-3-15-16(14)20-9-8-19-15/h1-9,22H,10-11H2,(H,21,23)
• InChIKey: GGUSJRSZHAFWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorobenzenesulfonamido)ethyl]quinoxaline-5-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorobenzenesulfonamido)ethyl]quinoxaline-5-carboxamide
• Synonyms: N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)quinoxaline-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 2.86
• LOG S: -4.49

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.628235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6088346
• LogD (pH = 7.4): 1.6065996
• Log P: 1.6088672
• Molar Refractivity: 97.3739 cm^3
• Polarizability: 39.344955 Å^3
• Polar Surface Area: 101.05 Å^2