5-{[3-(dimethylamino)propyl]sulfamoyl}-2-methylbenzoic acid

• ChemBase ID: 260833
• Molecular Formular: C13H20N2O4S
• Molecular Mass: 300.3739
• Monoisotopic Mass: 300.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NCCCN(C)C
• Canonical SMILES: CN(CCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C13H20N2O4S/c1-10-5-6-11(9-12(10)13(16)17)20(18,19)14-7-4-8-15(2)3/h5-6,9,14H,4,7-8H2,1-3H3,(H,16,17)
• InChIKey: FTWHLARTWMVCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(dimethylamino)propyl]sulfamoyl}-2-methylbenzoic acid
• IUPAC Traditional name: 5-{[3-(dimethylamino)propyl]sulfamoyl}-2-methylbenzoic acid
• Synonyms: 5-{[3-(dimethylamino)propyl]sulfamoyl}-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD12197243
• PubChem SID: 164316743
• PubChem CID: 29295069

CALCULATED PROPERTIES

• Acid pKa: 3.6264532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6826489
• LogD (pH = 7.4): -1.6828359
• Log P: -1.6795188
• Molar Refractivity: 78.2945 cm^3
• Polarizability: 30.472435 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.262

Product Information

• Purity: 95%