tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate

C24H29ClF3NO4S — CID 25030544

IUPACtert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
SMILESCC(CO)(CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29ClF3NO4S/c1-22(2,3)33-21(31)29-23(4,15-30)12-6-7-16-10-11-19(14-20(16)25)34(32)18-9-5-8-17(13-18)24(26,27)28/h5,8-11,13-14,30H,6-7,12,15H2,1-4H3,(H,29,31)
InChIKeyMJINXYLWLSQJPP-UHFFFAOYSA-N
MW520.01 g/mol
LogP6.12
Rot. Bonds8

About tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate

tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate (PubChem CID 25030544) has the molecular formula C24H29ClF3NO4S and a molecular weight of 520.01 g/mol. Its IUPAC name is tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
PubChem CID25030544
Molecular FormulaC24H29ClF3NO4S
Molecular Weight520.01 g/mol
Exact Mass519.15
IUPAC Nametert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
SMILESCC(CO)(CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29ClF3NO4S/c1-22(2,3)33-21(31)29-23(4,15-30)12-6-7-16-10-11-19(14-20(16)25)34(32)18-9-5-8-17(13-18)24(26,27)28/h5,8-11,13-14,30H,6-7,12,15H2,1-4H3,(H,29,31)
InChIKeyMJINXYLWLSQJPP-UHFFFAOYSA-N
XLogP6.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate (CID 25030544) is tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate is CC(CO)(CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The InChIKey is MJINXYLWLSQJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3NO4S/c1-22(2,3)33-21(31)29-23(4,15-30)12-6-7-16-10-11-19(14-20(16)25)34(32)18-9-5-8-17(13-18)24(26,27)28/h5,8-11,13-14,30H,6-7,12,15H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate has a molecular weight of 520.01 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate is sourced from PubChem (CID 25030544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).