3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide

C21H21F3N2O6S2 — CID 57432656

IUPAC3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide
SMILESCc1c(S(C)(=O)=O)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C21H21F3N2O6S2/c1-11-16(33(5,29)30)9-14(20(2,3)4)18(27)17(11)19(28)26-15-7-6-13(8-12(15)10-25)34(31,32)21(22,23)24/h6-9,27H,1-5H3,(H,26,28)
InChIKeyASHHOULGBFPSOB-UHFFFAOYSA-N
MW518.54 g/mol
LogP3.82
Rot. Bonds4

About 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide

3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide (PubChem CID 57432656) has the molecular formula C21H21F3N2O6S2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide
PubChem CID57432656
Molecular FormulaC21H21F3N2O6S2
Molecular Weight518.54 g/mol
Exact Mass518.08
IUPAC Name3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide
SMILESCc1c(S(C)(=O)=O)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C21H21F3N2O6S2/c1-11-16(33(5,29)30)9-14(20(2,3)4)18(27)17(11)19(28)26-15-7-6-13(8-12(15)10-25)34(31,32)21(22,23)24/h6-9,27H,1-5H3,(H,26,28)
InChIKeyASHHOULGBFPSOB-UHFFFAOYSA-N
XLogP3.82
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide (CID 57432656) is 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide is Cc1c(S(C)(=O)=O)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1C#N.
What is the InChIKey of 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide?
The InChIKey is ASHHOULGBFPSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O6S2/c1-11-16(33(5,29)30)9-14(20(2,3)4)18(27)17(11)19(28)26-15-7-6-13(8-12(15)10-25)34(31,32)21(22,23)24/h6-9,27H,1-5H3,(H,26,28).
What are the key properties of 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide?
3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide has a molecular weight of 518.54 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 57432656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).