4-(2-amino-1,3-thiazol-4-yl)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 88763
• Molecular Formular: C11H13N3O2S2
• Molecular Mass: 283.36982
• Monoisotopic Mass: 283.04491867
• SMILES: S(=O)(=O)(c1ccc(cc1)c1csc(n1)N)N(C)C
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H13N3O2S2/c1-14(2)18(15,16)9-5-3-8(4-6-9)10-7-17-11(12)13-10/h3-7H,1-2H3,(H2,12,13)
• InChIKey: RPFPJUZFZBAAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1,3-thiazol-4-yl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-amino-1,3-thiazol-4-yl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 2-Amino-4-[4-(N,N-dimethylsulphamoyl)phenyl]-1,3-thiazole; 4-(2-Amino-1,3-thiazol-4-yl)-N,N-dimethylbenzenesulphonamide; 4-(2-amino-1,3-thiazol-4-yl)-N,N-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD03444373
• PubChem SID: 162075671
• PubChem CID: 4736955

CALCULATED PROPERTIES

• Acid pKa: 16.691433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5586658
• LogD (pH = 7.4): 1.5736269
• Log P: 1.5738212
• Molar Refractivity: 72.1556 cm^3
• Polarizability: 29.149874 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C; 245°C
• Hydrophobicity(logP): 1.538

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%