3-[4-(2-aminoethyl)benzenesulfonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea; trifluoroacetic acid

• ChemBase ID: 160141
• Molecular Formular: C17H24F3N3O6S
• Molecular Mass: 455.4491696
• Monoisotopic Mass: 455.13379116
• SMILES: NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1CC[C@H](CC1)O.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C15H23N3O4S.C2HF3O2/c16-10-9-11-1-7-14(8-2-11)23(21,22)18-15(20)17-12-3-5-13(19)6-4-12;3-2(4,5)1(6)7/h1-2,7-8,12-13,19H,3-6,9-10,16H2,(H2,17,18,20);(H,6,7)/t12-,13-
• InChIKey: NTAJGLLNKQYXAD-UBRLZZGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-aminoethyl)benzenesulfonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea; trifluoroacetic acid
• IUPAC Traditional name: 3-[4-(2-aminoethyl)benzenesulfonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea; trifluoroacetic acid
• Synonyms: 1-[4-(2-Aminoethylphenyl)sulfonyl]-3-(trans-4-hydroxycyclohexyl)urea Trifluoroacetate

Database IDs

• PubChem SID: 162254276
• PubChem CID: 71313251

CALCULATED PROPERTIES

• Acid pKa: 4.3023324
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6175749
• LogD (pH = 7.4): -0.5916867
• Log P: -0.5920321
• Molar Refractivity: 87.2673 cm^3
• Polarizability: 34.773468 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - A609490

Glyburide derivative.