2-amino-N-(4-methoxyphenyl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 254880
• Molecular Formular: C13H15ClN2O3S
• Molecular Mass: 314.7878
• Monoisotopic Mass: 314.04919103
• SMILES: S(=O)(=O)(c1c(N)cccc1)Nc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccccc1N.Cl
• InChI: InChI=1S/C13H14N2O3S.ClH/c1-18-11-8-6-10(7-9-11)15-19(16,17)13-5-3-2-4-12(13)14;/h2-9,15H,14H2,1H3;1H
• InChIKey: LUCUGCAOQWXNGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-methoxyphenyl)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(4-methoxyphenyl)benzenesulfonamide hydrochloride
• Synonyms: 2-amino-N-(4-methoxyphenyl)benzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD09863415
• PubChem SID: 164310790
• PubChem CID: 42941920

CALCULATED PROPERTIES

• Acid pKa: 8.032695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4731604
• LogD (pH = 7.4): 1.3947475
• Log P: 1.4743139
• Molar Refractivity: 74.0538 cm^3
• Polarizability: 28.857985 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.481

Product Information

• Purity: 95%