N,N-dimethyl-3-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzene-1-sulfonamide

• ChemBase ID: 229916
• Molecular Formular: C12H17N3O2S2
• Molecular Mass: 299.41228
• Monoisotopic Mass: 299.0762188
• SMILES: S(=O)(=O)(c1cc(NC2=NCC(S2)C)ccc1)N(C)C
• Canonical SMILES: CC1CN=C(S1)Nc1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H17N3O2S2/c1-9-8-13-12(18-9)14-10-5-4-6-11(7-10)19(16,17)15(2)3/h4-7,9H,8H2,1-3H3,(H,13,14)
• InChIKey: LMYFRCQGICGKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-3-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzenesulfonamide
• Synonyms: N,N-Dimethyl-3-(5-methyl-4,5-dihydro-thiazol-2-ylamino)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03483907
• PubChem SID: 164285826
• PubChem CID: 3434496

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4795789
• LogD (pH = 7.4): 1.8272574
• Log P: 1.8341377
• Molar Refractivity: 80.3706 cm^3
• Polarizability: 30.891882 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -0.243

Product Information

• Purity: 95%