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

• ChemBase ID: 265509
• Molecular Formular: C13H17N3O2S2
• Molecular Mass: 311.42298
• Monoisotopic Mass: 311.0762188
• SMILES: S(=O)(=O)(c1ccc(c2nc(sc2)N)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)c1csc(n1)N)CC
• InChI: InChI=1S/C13H17N3O2S2/c1-3-16(4-2)20(17,18)11-7-5-10(6-8-11)12-9-19-13(14)15-12/h5-9H,3-4H2,1-2H3,(H2,14,15)
• InChIKey: MQVNBYUQZBKGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1,3-thiazol-4-yl)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-amino-1,3-thiazol-4-yl)-N,N-diethylbenzenesulfonamide
• Synonyms: 4-(2-amino-1,3-thiazol-4-yl)-N,N-diethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD08887804
• PubChem SID: 164321419
• PubChem CID: 9344163

CALCULATED PROPERTIES

• Acid pKa: 16.691412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2722821
• LogD (pH = 7.4): 2.287243
• Log P: 2.2874372
• Molar Refractivity: 81.6528 cm^3
• Polarizability: 32.824474 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.596

Product Information

• Purity: 95%