3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide

C21H20ClF3N2O4S — CID 71660091

IUPAC3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
SMILESCC(C)(C)S(=O)(=O)CC(O)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N2O4S/c1-19(2,3)32(30,31)12-20(29,14-5-7-15(22)8-6-14)18(28)27-16-9-4-13(11-26)17(10-16)21(23,24)25/h4-10,29H,12H2,1-3H3,(H,27,28)
InChIKeyHSXWSXNHXQVOSC-UHFFFAOYSA-N
MW488.92 g/mol
LogP4.27
Rot. Bonds5

About 3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide

3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide (PubChem CID 71660091) has the molecular formula C21H20ClF3N2O4S and a molecular weight of 488.92 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
PubChem CID71660091
Molecular FormulaC21H20ClF3N2O4S
Molecular Weight488.92 g/mol
Exact Mass488.08
IUPAC Name3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
SMILESCC(C)(C)S(=O)(=O)CC(O)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N2O4S/c1-19(2,3)32(30,31)12-20(29,14-5-7-15(22)8-6-14)18(28)27-16-9-4-13(11-26)17(10-16)21(23,24)25/h4-10,29H,12H2,1-3H3,(H,27,28)
InChIKeyHSXWSXNHXQVOSC-UHFFFAOYSA-N
XLogP4.27
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 71660208
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 56645908
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile
CID 150400833
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
N-(3-chloro-4-cyanophenyl)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-hydroxypropanamide
CID 56646100
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122661353
2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 14064756
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-prop-1-en-2-ylphenyl)sulfonylpropanamide
CID 174315383

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The IUPAC name of 3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide (CID 71660091) is 3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide.
What is the SMILES notation for 3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The canonical SMILES for 3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide is CC(C)(C)S(=O)(=O)CC(O)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The InChIKey is HSXWSXNHXQVOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4S/c1-19(2,3)32(30,31)12-20(29,14-5-7-15(22)8-6-14)18(28)27-16-9-4-13(11-26)17(10-16)21(23,24)25/h4-10,29H,12H2,1-3H3,(H,27,28).
What are the key properties of 3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide has a molecular weight of 488.92 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide is sourced from PubChem (CID 71660091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).