N-(4-aminophenyl)-4-methyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 229809
• Molecular Formular: C13H13N3O4S
• Molecular Mass: 307.32502
• Monoisotopic Mass: 307.06267691
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)C)Nc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C13H13N3O4S/c1-9-2-7-12(8-13(9)16(17)18)21(19,20)15-11-5-3-10(14)4-6-11/h2-8,15H,14H2,1H3
• InChIKey: FFXVSOSQRKGZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-4-methyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-aminophenyl)-4-methyl-3-nitrobenzenesulfonamide
• Synonyms: N-(4-Amino-phenyl)-4-methyl-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03152730
• PubChem SID: 164285719
• PubChem CID: 3781155

CALCULATED PROPERTIES

• Acid pKa: 8.267063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.070093
• LogD (pH = 7.4): 2.036576
• Log P: 2.0853908
• Molar Refractivity: 79.9565 cm^3
• Polarizability: 30.019375 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%