4-chloro-N,N-dimethyl-3-sulfamoylbenzamide

• ChemBase ID: 241641
• Molecular Formular: C9H11ClN2O3S
• Molecular Mass: 262.71324
• Monoisotopic Mass: 262.0178909
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1Cl)N
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)C
• InChI: InChI=1S/C9H11ClN2O3S/c1-12(2)9(13)6-3-4-7(10)8(5-6)16(11,14)15/h3-5H,1-2H3,(H2,11,14,15)
• InChIKey: YFDWXIDCLMOGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-dimethyl-3-sulfamoylbenzamide
• IUPAC Traditional name: 4-chloro-N,N-dimethyl-3-sulfamoylbenzamide
• Synonyms: 4-chloro-N,N-dimethyl-3-sulfamoylbenzamide

Database IDs

• MDL Number: MFCD11650002
• PubChem SID: 164297551
• PubChem CID: 21316587

CALCULATED PROPERTIES

• Acid pKa: 8.863063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48114678
• LogD (pH = 7.4): 0.46831444
• Log P: 0.48131368
• Molar Refractivity: 61.8925 cm^3
• Polarizability: 24.156475 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): -0.18

Product Information

• Purity: 95%