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

C22H25ClF3NO4S — CID 25030316

IUPACethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(C)(CO)CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C22H25ClF3NO4S/c1-3-31-20(29)27-21(2,14-28)11-5-6-15-9-10-18(13-19(15)23)32(30)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)
InChIKeySVNOLANQPPHXRL-UHFFFAOYSA-N
MW491.96 g/mol
LogP5.35
Rot. Bonds9

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

ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate (PubChem CID 25030316) has the molecular formula C22H25ClF3NO4S and a molecular weight of 491.96 g/mol. Its IUPAC name is ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
PubChem CID25030316
Molecular FormulaC22H25ClF3NO4S
Molecular Weight491.96 g/mol
Exact Mass491.11
IUPAC Nameethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(C)(CO)CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C22H25ClF3NO4S/c1-3-31-20(29)27-21(2,14-28)11-5-6-15-9-10-18(13-19(15)23)32(30)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)
InChIKeySVNOLANQPPHXRL-UHFFFAOYSA-N
XLogP5.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate (CID 25030316) is ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate is CCOC(=O)NC(C)(CO)CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The InChIKey is SVNOLANQPPHXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO4S/c1-3-31-20(29)27-21(2,14-28)11-5-6-15-9-10-18(13-19(15)23)32(30)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).
What are the key properties of ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate has a molecular weight of 491.96 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate is sourced from PubChem (CID 25030316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).