N-[4-(4-chloro-3-nitrobenzenesulfonamido)-3-methylphenyl]acetamide

• ChemBase ID: 78744
• Molecular Formular: C15H14ClN3O5S
• Molecular Mass: 383.80676
• Monoisotopic Mass: 383.03426924
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])Nc1c(cc(cc1)NC(=O)C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C15H14ClN3O5S/c1-9-7-11(17-10(2)20)3-6-14(9)18-25(23,24)12-4-5-13(16)15(8-12)19(21)22/h3-8,18H,1-2H3,(H,17,20)
• InChIKey: WCXONPIOGGKZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-chloro-3-nitrobenzenesulfonamido)-3-methylphenyl]acetamide
• IUPAC Traditional name: N-[4-(4-chloro-3-nitrobenzenesulfonamido)-3-methylphenyl]acetamide
• Synonyms: N1-(4-{[(4-Chloro-3-nitrophenyl)sulphonyl]amino}-3-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD00114382
• PubChem SID: 162043507
• PubChem CID: 2774211

CALCULATED PROPERTIES

• Acid pKa: 7.7138505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7537282
• LogD (pH = 7.4): 2.607613
• Log P: 2.7560718
• Molar Refractivity: 94.9239 cm^3
• Polarizability: 35.7624 Å^3
• Polar Surface Area: 121.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant