3-amino-4-chloro-N-ethyl-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 115380
• Molecular Formular: C14H15ClN2O2S
• Molecular Mass: 310.7991
• Monoisotopic Mass: 310.05427641
• SMILES: S(=O)(=O)(N(c1ccccc1)CC)c1cc(c(cc1)Cl)N
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Cl)c1ccccc1
• InChI: InChI=1S/C14H15ClN2O2S/c1-2-17(11-6-4-3-5-7-11)20(18,19)12-8-9-13(15)14(16)10-12/h3-10H,2,16H2,1H3
• InChIKey: ADXNDRWIQBHXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-ethyl-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-ethyl-N-phenylbenzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-ethyl-N-phenyl-benzenesulfonamide; 3-amino-4-chloro-N-ethyl-N-phenylbenzenesulfonamide

Database IDs

• MDL Number: MFCD02712016
• PubChem SID: 162100304
• PubChem CID: 3774261

CALCULATED PROPERTIES

• Acid pKa: 19.056902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8164964
• LogD (pH = 7.4): 2.8165135
• Log P: 2.8165138
• Molar Refractivity: 82.0407 cm^3
• Polarizability: 31.900307 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.602
• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%; 95+%