tert-butyl N-(2-{4-[({[(1S,3R)-3-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)carbamate

• ChemBase ID: 162507
• Molecular Formular: C20H31N3O6S
• Molecular Mass: 441.54164
• Monoisotopic Mass: 441.19335673
• SMILES: N(CCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1C[C@@H](CCC1)O)C(=O)OC(C)(C)C
• Canonical SMILES: O[C@@H]1CCC[C@@H](C1)NC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H31N3O6S/c1-20(2,3)29-19(26)21-12-11-14-7-9-17(10-8-14)30(27,28)23-18(25)22-15-5-4-6-16(24)13-15/h7-10,15-16,24H,4-6,11-13H2,1-3H3,(H,21,26)(H2,22,23,25)/t15-,16+/m0/s1
• InChIKey: GWUTXPHWFKUPSD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{4-[({[(1S,3R)-3-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-{2-[4-({[(1S,3R)-3-hydroxycyclohexyl]carbamoyl}aminosulfonyl)phenyl]ethyl}carbamate
• Synonyms: 1-[4-(2-N-Boc-2-aminoethylphenyl)sulfonyl]-3-(cis-3-hydroxycyclohexyl)urea

Database IDs

• PubChem SID: 162256642
• PubChem CID: 71314143

CALCULATED PROPERTIES

• Acid pKa: 4.3199716
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.93204147
• LogD (pH = 7.4): 0.7641508
• Log P: 1.7043004
• Molar Refractivity: 112.0967 cm^3
• Polarizability: 44.47553 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B618780

Glyburide derivative.