2-[(3-methylphenyl)amino]benzene-1-sulfonamide hydrochloride

• ChemBase ID: 174058
• Molecular Formular: C13H15ClN2O2S
• Molecular Mass: 298.7884
• Monoisotopic Mass: 298.05427641
• SMILES: c1cccc(c1S(=O)(=O)N)Nc1cccc(c1)C.Cl
• Canonical SMILES: Cc1cccc(c1)Nc1ccccc1S(=O)(=O)N.Cl
• InChI: InChI=1S/C13H14N2O2S.ClH/c1-10-5-4-6-11(9-10)15-12-7-2-3-8-13(12)18(14,16)17;/h2-9,15H,1H3,(H2,14,16,17);1H
• InChIKey: DHTSRBGQHIXHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylphenyl)amino]benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-[(3-methylphenyl)amino]benzenesulfonamide hydrochloride
• Synonyms: 4-[(3-Methylphenyl)amino]-3-pyridinesulfonamide Hydrochloride

Database IDs

• CAS Number: 160822-47-9
• PubChem SID: 164229968
• PubChem CID: 46783731

CALCULATED PROPERTIES

• Acid pKa: 10.350379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5326183
• LogD (pH = 7.4): 2.5321927
• Log P: 2.5326238
• Molar Refractivity: 71.7433 cm^3
• Polarizability: 28.095798 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid