N-(3-nitrophenyl)aminosulfonamide

• ChemBase ID: 255194
• Molecular Formular: C6H7N3O4S
• Molecular Mass: 217.20248
• Monoisotopic Mass: 217.01572672
• SMILES: S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)N
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)NS(=O)(=O)N
• InChI: InChI=1S/C6H7N3O4S/c7-14(12,13)8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,(H2,7,12,13)
• InChIKey: XIZIOBPTGHLKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-nitrophenyl)aminosulfonamide
• IUPAC Traditional name: N-(3-nitrophenyl)aminosulfonamide
• Synonyms: N-(3-nitrophenyl)sulfamide

Database IDs

• MDL Number: MFCD09971474
• PubChem SID: 164311104
• PubChem CID: 25585103

CALCULATED PROPERTIES

• Acid pKa: 9.784177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16970521
• LogD (pH = 7.4): -0.17127025
• Log P: -0.16968521
• Molar Refractivity: 48.8406 cm^3
• Polarizability: 19.194166 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.806

Product Information

• Purity: 95%