3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide

C21H20ClF3N2O4S — CID 71660208

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

About 3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide

3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 71660208) has the molecular formula C21H20ClF3N2O4S and a molecular weight of 488.92 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID71660208
Molecular FormulaC21H20ClF3N2O4S
Molecular Weight488.92 g/mol
Exact Mass488.08
IUPAC Name3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C)S(=O)(=O)CC(O)(C(=O)Nc1ccc(C#N)c(Cl)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N2O4S/c1-19(2,3)32(30,31)12-20(29,14-5-7-15(8-6-14)21(23,24)25)18(28)27-16-9-4-13(11-26)17(22)10-16/h4-10,29H,12H2,1-3H3,(H,27,28)
InChIKeyZBTULJOPDGBSPD-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-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 71660091
N-(3-chloro-4-cyanophenyl)-3-(4-fluoroanilino)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 139430925
N-(3-chloro-4-cyanophenyl)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-hydroxypropanamide
CID 56646100
N-(3-chloro-4-cyanophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534784
N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide
CID 25094855
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 56645908
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787
N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-(4-methoxyphenyl)-2-phenylacetamide
CID 71027238
2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile
CID 151505539
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate
CID 43168455
N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide
CID 71657280

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide (CID 71660208) is 3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide is CC(C)(C)S(=O)(=O)CC(O)(C(=O)Nc1ccc(C#N)c(Cl)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ZBTULJOPDGBSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4S/c1-19(2,3)32(30,31)12-20(29,14-5-7-15(8-6-14)21(23,24)25)18(28)27-16-9-4-13(11-26)17(22)10-16/h4-10,29H,12H2,1-3H3,(H,27,28).
What are the key properties of 3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide?
3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide 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-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 71660208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).