1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-{[(R)-2-methylpropane-2-sulfinyl]amino}cyclohexyl]urea

• ChemBase ID: 141089
• Molecular Formular: C19H25F6N3O2S
• Molecular Mass: 473.4761192
• Monoisotopic Mass: 473.15716738
• SMILES: CC(C)(C)[S@@](=O)N[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@@H]1CCCC[C@H]1N[S@](=O)C(C)(C)C
• InChI: InChI=1S/C19H25F6N3O2S/c1-17(2,3)31(30)28-15-7-5-4-6-14(15)27-16(29)26-13-9-11(18(20,21)22)8-12(10-13)19(23,24)25/h8-10,14-15,28H,4-7H2,1-3H3,(H2,26,27,29)/t14-,15-,31-/m1/s1
• InChIKey: WMIJNZVQFOPOBW-ZHANGXNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-{[(R)-2-methylpropane-2-sulfinyl]amino}cyclohexyl]urea
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-{[(R)-2-methylpropane-2-sulfinyl]amino}cyclohexyl]urea
• Synonyms: (R)-N-[(1R,2R)-2-(3-(3,5-Bis(trifluoromethyl)phenyl)ureido)cyclohexyl]-tert-butyl-sulfinamide; (R)-N-[(1R,2R)-2-(3-(3,5-双(三氟甲基)苯基)脲基)环己基]-叔丁基亚磺酰胺

Database IDs

• CAS Number: 934762-68-2
• MDL Number: MFCD11656068
• PubChem SID: 162235324
• PubChem CID: 16061876

CALCULATED PROPERTIES

• Acid pKa: 13.038674
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.7537
• LogD (pH = 7.4): 4.753699
• Log P: 4.7537
• Molar Refractivity: 106.2539 cm^3
• Polarizability: 39.426357 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-181 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C19H25F6N3O2S

DETAILS

Sigma Aldrich - 699918

Packaging
100, 500 mg in glass bottle