3-amino-N-(2,5-dichlorophenyl)-4-(diethylamino)benzene-1-sulfonamide

• ChemBase ID: 229600
• Molecular Formular: C16H19Cl2N3O2S
• Molecular Mass: 388.31196
• Monoisotopic Mass: 387.05750322
• SMILES: S(=O)(=O)(Nc1cc(ccc1Cl)Cl)c1cc(c(cc1)N(CC)CC)N
• Canonical SMILES: CCN(c1ccc(cc1N)S(=O)(=O)Nc1cc(Cl)ccc1Cl)CC
• InChI: InChI=1S/C16H19Cl2N3O2S/c1-3-21(4-2)16-8-6-12(10-14(16)19)24(22,23)20-15-9-11(17)5-7-13(15)18/h5-10,20H,3-4,19H2,1-2H3
• InChIKey: PIYFJXVVZQBVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,5-dichlorophenyl)-4-(diethylamino)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2,5-dichlorophenyl)-4-(diethylamino)benzenesulfonamide
• Synonyms: 3-Amino-N-(2,5-dichloro-phenyl)-4-diethylamino-benzenesulfonamide

Database IDs

• MDL Number: MFCD03147236
• PubChem SID: 164285510
• PubChem CID: 3831399

CALCULATED PROPERTIES

• Acid pKa: 9.20901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.660566
• LogD (pH = 7.4): 3.6557982
• Log P: 3.6617343
• Molar Refractivity: 101.126 cm^3
• Polarizability: 38.624844 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.121

Product Information

• Purity: 95%