4-chloro-N-(3-chloroquinoxalin-2-yl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 229408
• Molecular Formular: C14H8Cl2N4O4S
• Molecular Mass: 399.20872
• Monoisotopic Mass: 397.96433112
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: Clc1nc2ccccc2nc1NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C14H8Cl2N4O4S/c15-9-6-5-8(7-12(9)20(21)22)25(23,24)19-14-13(16)17-10-3-1-2-4-11(10)18-14/h1-7H,(H,18,19)
• InChIKey: ZDDVIRYZARFPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(3-chloroquinoxalin-2-yl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(3-chloroquinoxalin-2-yl)-3-nitrobenzenesulfonamide
• Synonyms: 4-Chloro-N-(3-chloro-quinoxalin-2-yl)-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03651822
• PubChem SID: 164285318
• PubChem CID: 3765030

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.7448199
• LogD (pH = 7.4): 3.5018394
• Log P: 3.7494519
• Molar Refractivity: 92.5917 cm^3
• Polarizability: 36.779465 Å^3
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.416515
• H Acceptors: 6

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 3.102

Product Information

• Purity: 95%