N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-chlorobenzene-1-sulfonamide

• ChemBase ID: 229850
• Molecular Formular: C15H12ClN3O2S2
• Molecular Mass: 365.85768
• Monoisotopic Mass: 365.00594632
• SMILES: S(=O)(=O)(Nc1ccc(c2nc(sc2)N)cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C15H12ClN3O2S2/c16-11-3-7-13(8-4-11)23(20,21)19-12-5-1-10(2-6-12)14-9-22-15(17)18-14/h1-9,19H,(H2,17,18)
• InChIKey: DGRGWSBGZDWGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-chlorobenzenesulfonamide
• Synonyms: N-[4-(2-Amino-thiazol-4-yl)-phenyl]-4-chloro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03478337
• PubChem SID: 164285760
• PubChem CID: 3764063

CALCULATED PROPERTIES

• Acid pKa: 7.739425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5941763
• LogD (pH = 7.4): 3.4703417
• Log P: 3.6121483
• Molar Refractivity: 91.8413 cm^3
• Polarizability: 36.924805 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.828

Product Information

• Purity: 95%