6-amino-N-[(2-chlorophenyl)methyl]-2,3-dimethylbenzene-1-sulfonamide

• ChemBase ID: 240200
• Molecular Formular: C15H17ClN2O2S
• Molecular Mass: 324.82568
• Monoisotopic Mass: 324.06992647
• SMILES: S(=O)(=O)(c1c(c(ccc1N)C)C)NCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNS(=O)(=O)c1c(N)ccc(c1C)C
• InChI: InChI=1S/C15H17ClN2O2S/c1-10-7-8-14(17)15(11(10)2)21(19,20)18-9-12-5-3-4-6-13(12)16/h3-8,18H,9,17H2,1-2H3
• InChIKey: JKAVLEIXDQYXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-[(2-chlorophenyl)methyl]-2,3-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 6-amino-N-[(2-chlorophenyl)methyl]-2,3-dimethylbenzenesulfonamide
• Synonyms: 6-amino-N-[(2-chlorophenyl)methyl]-2,3-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD13637982
• PubChem SID: 164296110
• PubChem CID: 43258320

CALCULATED PROPERTIES

• Acid pKa: 10.7469845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3292553
• LogD (pH = 7.4): 3.3292127
• Log P: 3.3293872
• Molar Refractivity: 87.3128 cm^3
• Polarizability: 33.584503 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.213

Product Information

• Purity: 95%