methyl 4-({[(2H9)butylcarbamoyl]amino}sulfonyl)benzoate

• ChemBase ID: 163800
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: c1(S(=O)(=O)NC(=O)NCCCC)ccc(cc1)C(=O)OC
• Canonical SMILES: CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C13H18N2O5S/c1-3-4-9-14-13(17)15-21(18,19)11-7-5-10(6-8-11)12(16)20-2/h5-8H,3-4,9H2,1-2H3,(H2,14,15,17)
• InChIKey: ZLNXHCAHLBRDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(^2H₉)butylcarbamoyl]amino}sulfonyl)benzoate
• IUPAC Traditional name: methyl 4-{[(^2H₉)butylcarbamoyl]aminosulfonyl}benzoate
• Synonyms: 4-[[[(Butyl-d9-amino)carbonyl]amino]sulfonyl]-benzoic Acid Ethyl Ester; 4-Carboxy Tolbutamide-d9 Ethyl Ester; Methyl 4-Butyl-d9-aminocarbonylaminosulfonylbenzoate; 4-[[[(Butyl-d9-amino)carbonyl]amino]sulfonyl]-benzoic Acid Methyl Ester; 4-Carboxy Tolbutamide-d9 Methyl Ester

Database IDs

• PubChem SID: 162257935
• PubChem CID: 45038576

CALCULATED PROPERTIES

• Acid pKa: 4.317068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.012249
• LogD (pH = 7.4): 0.8452232
• Log P: 1.7853914
• Molar Refractivity: 77.2541 cm^3
• Polarizability: 30.540655 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Powder; White Solid

DETAILS

Toronto Research Chemicals - C183207

Labelled Tolbutamide derivative.

Toronto Research Chemicals - C183192

Tolbutamide derivative.

REFERENCES

• Relling, et al.: J. Pharmacol. Exp. Ther., 252, 442 (1990)
• Parent, et al.: J. Pharmacol. Exp. Ther., 261, 780 (1990)
• Ho, et al.: Life Sci., 52, 21 (1990)
• Relling, et al.: J. Pharmacol. Exp. Ther., 252, 442 (1990)
• Parent, et al.: J. Pharmacol. Exp. Ther., 261, 780 (1990)
• Ho, et al.: Life Sci., 52, 21 (1990)