1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea

• ChemBase ID: 465988
• Molecular Formular: C14H20N6O3S2
• Molecular Mass: 384.477
• Monoisotopic Mass: 384.10383053
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2nnc(s2)CC)ccc1)N(C)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N6O3S2/c1-4-12-17-18-13(24-12)9-15-14(21)16-10-6-5-7-11(8-10)19-25(22,23)20(2)3/h5-8,19H,4,9H2,1-3H3,(H2,15,16,21)
• InChIKey: CTSJUGLYKNBYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
• IUPAC Traditional name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.728938
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.13819547
• LogD (pH = 7.4): -0.1383707
• Log P: -0.13819014
• Molar Refractivity: 98.0841 cm^3
• Polarizability: 37.098167 Å^3
• Polar Surface Area: 116.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.51
• LOG S: -2.44
• Polar Surface Area: 116.32 Å^2
• Rotatable Bonds: 5