methyl (1R,2S)-2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)cyclohexane-1-carboxylate

• ChemBase ID: 3313
• Molecular Formular: C15H23N5O6S
• Molecular Mass: 401.43802
• Monoisotopic Mass: 401.13690448
• SMILES: COC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
• Canonical SMILES: COC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)NC(=O)N(c1nc(C)nc(n1)OC)C
• InChI: InChI=1S/C15H23N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h10-11H,5-8H2,1-4H3,(H,19,22)/t10-,11-/m0/s1
• InChIKey: YMXOXAPKZDWXLY-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2S)-2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: @tribenuron methyl
• Synonyms: Tribenuron Methyl

Database IDs

• PubChem SID: 160966754; 46506226
• PubChem CID: 46936745

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2361956
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.28339207
• LogD (pH = 7.4): 0.25943485
• Log P: 1.3239616
• Molar Refractivity: 95.4405 cm^3
• Polarizability: 37.178787 Å^3
• Polar Surface Area: 140.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.67
• LOG S: -2.87
• Solubility (Water): 5.40e-01 g/l

DETAILS

DrugBank - DB03656

Drug information: experimental