2-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide

• ChemBase ID: 398722
• Molecular Formular: C12H13FN4O3S3
• Molecular Mass: 376.4500232
• Monoisotopic Mass: 376.01338152
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCSc2sc(nn2)C)c(cc1)F)N
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C12H13FN4O3S3/c1-7-16-17-12(22-7)21-5-4-15-11(18)9-6-8(23(14,19)20)2-3-10(9)13/h2-3,6H,4-5H2,1H3,(H,15,18)(H2,14,19,20)
• InChIKey: WZYSGIRMHWHGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551599
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54887164
• LogD (pH = 7.4): 0.5462049
• Log P: 0.5489083
• Molar Refractivity: 88.7037 cm^3
• Polarizability: 33.411743 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -2.81
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 6