N-[4-(benzenesulfonyl)-3-nitrophenyl]acetamide

• ChemBase ID: 91109
• Molecular Formular: C14H12N2O5S
• Molecular Mass: 320.32048
• Monoisotopic Mass: 320.04669249
• SMILES: S(=O)(=O)(c1ccccc1)c1ccc(cc1[N+](=O)[O-])NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H12N2O5S/c1-10(17)15-11-7-8-14(13(9-11)16(18)19)22(20,21)12-5-3-2-4-6-12/h2-9H,1H3,(H,15,17)
• InChIKey: FLQGKABCVVWKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(benzenesulfonyl)-3-nitrophenyl]acetamide
• IUPAC Traditional name: N-[4-(benzenesulfonyl)-3-nitrophenyl]acetamide
• Synonyms: 4-Acetamido-2-nitrodiphenyl sulphone

Database IDs

• MDL Number: MFCD06797903
• PubChem SID: 162077813
• PubChem CID: 24721506

CALCULATED PROPERTIES

• Acid pKa: 13.102411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.105775
• LogD (pH = 7.4): 2.1057742
• Log P: 2.105775
• Molar Refractivity: 81.7779 cm^3
• Polarizability: 31.19532 Å^3
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true