N-(2,3-dimethyl-5-sulfamoylphenyl)-1,3-thiazolidine-4-carboxamide

• ChemBase ID: 279136
• Molecular Formular: C12H17N3O3S2
• Molecular Mass: 315.41168
• Monoisotopic Mass: 315.07113342
• SMILES: S(=O)(=O)(c1cc(NC(=O)C2NCSC2)c(c(c1)C)C)N
• Canonical SMILES: O=C(C1CSCN1)Nc1cc(cc(c1C)C)S(=O)(=O)N
• InChI: InChI=1S/C12H17N3O3S2/c1-7-3-9(20(13,17)18)4-10(8(7)2)15-12(16)11-5-19-6-14-11/h3-4,11,14H,5-6H2,1-2H3,(H,15,16)(H2,13,17,18)
• InChIKey: HMSULSGDDYWSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethyl-5-sulfamoylphenyl)-1,3-thiazolidine-4-carboxamide
• IUPAC Traditional name: N-(2,3-dimethyl-5-sulfamoylphenyl)-1,3-thiazolidine-4-carboxamide
• Synonyms: N-(2,3-dimethyl-5-sulfamoylphenyl)-1,3-thiazolidine-4-carboxamide

Database IDs

• MDL Number: MFCD12746863
• PubChem SID: 164335046
• PubChem CID: 43703346

CALCULATED PROPERTIES

• Acid pKa: 10.360787
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.48699355
• LogD (pH = 7.4): 0.73251796
• Log P: 0.8304379
• Molar Refractivity: 81.3417 cm^3
• Polarizability: 31.608799 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%