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

• ChemBase ID: 49175
• Molecular Formular: C15H17ClN2O2S
• Molecular Mass: 324.82568
• Monoisotopic Mass: 324.06992647
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Cl)Cc1ccccc1
• InChI: InChI=1S/C15H17ClN2O2S/c1-2-18(11-12-6-4-3-5-7-12)21(19,20)13-8-9-14(16)15(17)10-13/h3-10H,2,11,17H2,1H3
• InChIKey: NGIXLXWHXHOBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13383714
• PubChem SID: 162053938
• PubChem CID: 23119865

CALCULATED PROPERTIES

• Acid pKa: 19.072912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8830094
• LogD (pH = 7.4): 2.8830283
• Log P: 2.8830285
• Molar Refractivity: 86.8757 cm^3
• Polarizability: 33.74122 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false