3-amino-N-benzyl-4-chloro-N-methylbenzene-1-sulfonamide

• ChemBase ID: 49169
• Molecular Formular: C14H15ClN2O2S
• Molecular Mass: 310.7991
• Monoisotopic Mass: 310.05427641
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)N(Cc1ccccc1)C
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C14H15ClN2O2S/c1-17(10-11-5-3-2-4-6-11)20(18,19)12-7-8-13(15)14(16)9-12/h2-9H,10,16H2,1H3
• InChIKey: VQKVHORIDLWVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-benzyl-4-chloro-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-benzyl-4-chloro-N-methylbenzenesulfonamide
• Synonyms: 3-Amino-N-benzyl-4-chloro-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD12736530
• PubChem SID: 162053932
• PubChem CID: 29041457

CALCULATED PROPERTIES

• Acid pKa: 19.073914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5262027
• LogD (pH = 7.4): 2.5262203
• Log P: 2.5262206
• Molar Refractivity: 82.1271 cm^3
• Polarizability: 31.904474 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false