2-amino-N-[(2-chlorophenyl)methyl]-6-methylbenzene-1-sulfonamide

• ChemBase ID: 238380
• Molecular Formular: C14H15ClN2O2S
• Molecular Mass: 310.7991
• Monoisotopic Mass: 310.05427641
• SMILES: S(=O)(=O)(c1c(N)cccc1C)NCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNS(=O)(=O)c1c(C)cccc1N
• InChI: InChI=1S/C14H15ClN2O2S/c1-10-5-4-8-13(16)14(10)20(18,19)17-9-11-6-2-3-7-12(11)15/h2-8,17H,9,16H2,1H3
• InChIKey: KFIDFXQVTRWDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(2-chlorophenyl)methyl]-6-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-N-[(2-chlorophenyl)methyl]-6-methylbenzenesulfonamide
• Synonyms: 2-amino-N-[(2-chlorophenyl)methyl]-6-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12466733
• PubChem SID: 164294290
• PubChem CID: 43452465

CALCULATED PROPERTIES

• Acid pKa: 10.72341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8159072
• LogD (pH = 7.4): 2.8157825
• Log P: 2.815966
• Molar Refractivity: 82.2716 cm^3
• Polarizability: 31.824402 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.764

Product Information

• Purity: 95%