3-amino-4-(4-chlorophenoxy)-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 232385
• Molecular Formular: C16H19ClN2O3S
• Molecular Mass: 354.85166
• Monoisotopic Mass: 354.08049116
• SMILES: S(=O)(=O)(c1cc(c(Oc2ccc(Cl)cc2)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Oc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C16H19ClN2O3S/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: VSXZZSBWKCIUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(4-chlorophenoxy)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(4-chlorophenoxy)-N,N-diethylbenzenesulfonamide
• Synonyms: 3-Amino-4-(4-chloro-phenoxy)-N,N-diethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD04612884
• PubChem SID: 164288295
• PubChem CID: 5195802

CALCULATED PROPERTIES

• Acid pKa: 18.524681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.015632
• LogD (pH = 7.4): 3.0156503
• Log P: 3.0156505
• Molar Refractivity: 93.2525 cm^3
• Polarizability: 36.317795 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.659

Product Information

• Purity: 95%