N,N-dimethyl-3-sulfamoylbenzamide

• ChemBase ID: 275869
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)N
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C9H12N2O3S/c1-11(2)9(12)7-4-3-5-8(6-7)15(10,13)14/h3-6H,1-2H3,(H2,10,13,14)
• InChIKey: VFVPHZGXBDBQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-sulfamoylbenzamide
• IUPAC Traditional name: N,N-dimethyl-3-sulfamoylbenzamide
• Synonyms: N,N-dimethyl-3-sulfamoylbenzamide

Database IDs

• MDL Number: MFCD11204529
• PubChem SID: 164331779
• PubChem CID: 43089870

CALCULATED PROPERTIES

• Acid pKa: 9.934455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12274531
• LogD (pH = 7.4): -0.12385311
• Log P: -0.122730985
• Molar Refractivity: 57.0877 cm^3
• Polarizability: 22.182596 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -0.687

Product Information

• Purity: 95%