3-nitro-4-sulfamoylbenzamide

• ChemBase ID: 239423
• Molecular Formular: C7H7N3O5S
• Molecular Mass: 245.21258
• Monoisotopic Mass: 245.01064134
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cc(C(=O)N)cc1)N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)N)C(=O)N
• InChI: InChI=1S/C7H7N3O5S/c8-7(11)4-1-2-6(16(9,14)15)5(3-4)10(12)13/h1-3H,(H2,8,11)(H2,9,14,15)
• InChIKey: GNUWTGFHHFWNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-sulfamoylbenzamide
• IUPAC Traditional name: 3-nitro-4-sulfamoylbenzamide
• Synonyms: 3-nitro-4-sulfamoylbenzamide

Database IDs

• MDL Number: MFCD16093729
• PubChem SID: 164295333
• PubChem CID: 61728427

CALCULATED PROPERTIES

• Acid pKa: 8.455622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6305248
• LogD (pH = 7.4): -0.6623794
• Log P: -0.63009894
• Molar Refractivity: 54.619 cm^3
• Polarizability: 20.605953 Å^3
• Polar Surface Area: 149.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.811

Product Information

• Purity: 95%