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

C21H21F3N2O4S2 — CID 57432663

IUPAC3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide
SMILESCSc1cc(C(C)(C)C)c(O)c(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2C#N)c1C
InChIInChI=1S/C21H21F3N2O4S2/c1-11-16(31-5)9-14(20(2,3)4)18(27)17(11)19(28)26-15-7-6-13(8-12(15)10-25)32(29,30)21(22,23)24/h6-9,27H,1-5H3,(H,26,28)
InChIKeyHDKQYTALWVDGFQ-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.14
Rot. Bonds4

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

3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide (PubChem CID 57432663) has the molecular formula C21H21F3N2O4S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide
PubChem CID57432663
Molecular FormulaC21H21F3N2O4S2
Molecular Weight486.54 g/mol
Exact Mass486.09
IUPAC Name3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide
SMILESCSc1cc(C(C)(C)C)c(O)c(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2C#N)c1C
InChIInChI=1S/C21H21F3N2O4S2/c1-11-16(31-5)9-14(20(2,3)4)18(27)17(11)19(28)26-15-7-6-13(8-12(15)10-25)32(29,30)21(22,23)24/h6-9,27H,1-5H3,(H,26,28)
InChIKeyHDKQYTALWVDGFQ-UHFFFAOYSA-N
XLogP5.14
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methylsulfanylbenzamide?
The IUPAC name of 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide (CID 57432663) is 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide?
The canonical SMILES for 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide is CSc1cc(C(C)(C)C)c(O)c(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2C#N)c1C.
What is the InChIKey of 3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide?
The InChIKey is HDKQYTALWVDGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S2/c1-11-16(31-5)9-14(20(2,3)4)18(27)17(11)19(28)26-15-7-6-13(8-12(15)10-25)32(29,30)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-methylsulfanylbenzamide?
3-tert-butyl-N-[2-cyano-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanylbenzamide has a molecular weight of 486.54 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylsulfanylbenzamide is sourced from PubChem (CID 57432663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).