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

• ChemBase ID: 229879
• Molecular Formular: C14H21N3O2S2
• Molecular Mass: 327.46544
• Monoisotopic Mass: 327.10751893
• SMILES: S(=O)(=O)(c1cc(NC2=NCC(S2)C)ccc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)NC1=NCC(S1)C)CC
• InChI: InChI=1S/C14H21N3O2S2/c1-4-17(5-2)21(18,19)13-8-6-7-12(9-13)16-14-15-10-11(3)20-14/h6-9,11H,4-5,10H2,1-3H3,(H,15,16)
• InChIKey: PUAYGPJYKVHDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03479134
• PubChem SID: 164285789
• PubChem CID: 3529995

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1935968
• LogD (pH = 7.4): 2.5408847
• Log P: 2.5477536
• Molar Refractivity: 89.8678 cm^3
• Polarizability: 34.564575 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%