3-amino-4-[(4-chlorophenyl)sulfanyl]-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 232446
• Molecular Formular: C16H19ClN2O2S2
• Molecular Mass: 370.91726
• Monoisotopic Mass: 370.05764754
• SMILES: S(=O)(=O)(c1cc(c(Sc2ccc(Cl)cc2)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Sc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C16H19ClN2O2S2/c1-3-19(4-2)23(20,21)14-9-10-16(15(18)11-14)22-13-7-5-12(17)6-8-13/h5-11H,3-4,18H2,1-2H3
• InChIKey: WJQTYYMUKRRTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[(4-chlorophenyl)sulfanyl]-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-[(4-chlorophenyl)sulfanyl]-N,N-diethylbenzenesulfonamide
• Synonyms: 3-Amino-4-(4-chloro-phenylsulfanyl)-N,N-diethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD04613022
• PubChem SID: 164288356
• PubChem CID: 3793108

CALCULATED PROPERTIES

• Acid pKa: 19.881783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.704079
• LogD (pH = 7.4): 3.7041123
• Log P: 3.7041128
• Molar Refractivity: 99.6958 cm^3
• Polarizability: 38.609447 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.769

Product Information

• Purity: 95%