5-amino-2-chloro-N-ethyl-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 229622
• Molecular Formular: C14H15ClN2O2S
• Molecular Mass: 310.7991
• Monoisotopic Mass: 310.05427641
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)N(c1ccccc1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(N)ccc1Cl)c1ccccc1
• InChI: InChI=1S/C14H15ClN2O2S/c1-2-17(12-6-4-3-5-7-12)20(18,19)14-10-11(16)8-9-13(14)15/h3-10H,2,16H2,1H3
• InChIKey: JFXYBBCWLFPDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-ethyl-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-chloro-N-ethyl-N-phenylbenzenesulfonamide
• Synonyms: 5-Amino-2-chloro-N-ethyl-N-phenyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02712323
• PubChem SID: 164285532
• PubChem CID: 3787100

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8163676
• LogD (pH = 7.4): 2.816512
• Log P: 2.8165138
• Molar Refractivity: 82.0407 cm^3
• Polarizability: 31.909184 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 3.109

Product Information

• Purity: 95%