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

• ChemBase ID: 246730
• Molecular Formular: C11H13N3O2S2
• Molecular Mass: 283.36982
• Monoisotopic Mass: 283.04491867
• SMILES: S(=O)(=O)(N(c1ccc(c2nc(sc2)N)cc1)C)C
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)N(S(=O)(=O)C)C
• InChI: InChI=1S/C11H13N3O2S2/c1-14(18(2,15)16)9-5-3-8(4-6-9)10-7-17-11(12)13-10/h3-7H,1-2H3,(H2,12,13)
• InChIKey: YIXKIEAVBDBFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-N-methylmethanesulfonamide
• Synonyms: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-N-methylmethanesulfonamide

Database IDs

• MDL Number: MFCD06655344
• PubChem SID: 164302640
• PubChem CID: 2560328

CALCULATED PROPERTIES

• Acid pKa: 16.712627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1015042
• LogD (pH = 7.4): 1.1170515
• Log P: 1.1172535
• Molar Refractivity: 71.7842 cm^3
• Polarizability: 29.173525 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.32

Product Information

• Purity: 95%