ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate

C22H25ClF3NO5S — CID 25029834

About ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate

ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate (PubChem CID 25029834) has the molecular formula C22H25ClF3NO5S and a molecular weight of 507.96 g/mol. Its IUPAC name is ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
• PubChem CID: 25029834
• Molecular Formula: C22H25ClF3NO5S
• Molecular Weight: 507.96 g/mol
• Exact Mass: 507.11
• IUPAC Name: ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@@](C)(CO)CCCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1Cl
• InChI: InChI=1S/C22H25ClF3NO5S/c1-3-32-20(29)27-21(2,14-28)11-5-6-15-9-10-18(13-19(15)23)33(30,31)17-8-4-7-16(12-17)22(24,25)26/h4,7-10,12-13,28H,3,5-6,11,14H2,1-2H3,(H,27,29)/t21-/m1/s1
• InChIKey: NXBXGQJNBWQONE-OAQYLSRUSA-N
• XLogP: 5.01
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.96
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate (CID 25029834) is ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?

The canonical SMILES for ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate is CCOC(=O)N[C@@](C)(CO)CCCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1Cl.

What is the InChIKey of ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?

The InChIKey is NXBXGQJNBWQONE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25ClF3NO5S/c1-3-32-20(29)27-21(2,14-28)11-5-6-15-9-10-18(13-19(15)23)33(30,31)17-8-4-7-16(12-17)22(24,25)26/h4,7-10,12-13,28H,3,5-6,11,14H2,1-2H3,(H,27,29)/t21-/m1/s1.

What are the key properties of ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?

ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate has a molecular weight of 507.96 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate is sourced from PubChem (CID 25029834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).