N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-[(2-methylpyrrolidin-1-yl)sulfonyl]benzamide

• ChemBase ID: 700302
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(N1C(CCC1)C)c1cc(C(=O)NCc2c(nns2)C)ccc1
• Canonical SMILES: CC1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1snnc1C
• InChI: InChI=1S/C16H20N4O3S2/c1-11-5-4-8-20(11)25(22,23)14-7-3-6-13(9-14)16(21)17-10-15-12(2)18-19-24-15/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H,17,21)
• InChIKey: ZKHKBIVEMOYALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-[(2-methylpyrrolidin-1-yl)sulfonyl]benzamide
• IUPAC Traditional name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-methylpyrrolidin-1-ylsulfonyl)benzamide
• Synonyms: 3-[(2-methylpyrrolidin-1-yl)sulfonyl]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5003369
• LogD (pH = 7.4): 1.5003377
• Log P: 1.5003378
• Molar Refractivity: 97.2304 cm^3
• Polarizability: 37.138214 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -4.06
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4