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

C21H24F3NO5S2 — CID 57432667

IUPAC3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESCc1cc(S(=O)(=O)C(F)(F)F)ccc1NC(=O)c1c(C)c(S(C)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H24F3NO5S2/c1-11-9-13(32(29,30)21(22,23)24)7-8-15(11)25-19(27)17-12(2)16(31(6)28)10-14(18(17)26)20(3,4)5/h7-10,26H,1-6H3,(H,25,27)
InChIKeyQSYVZWQOONWFPJ-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.59
Rot. Bonds4

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

3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide (PubChem CID 57432667) has the molecular formula C21H24F3NO5S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
PubChem CID57432667
Molecular FormulaC21H24F3NO5S2
Molecular Weight491.55 g/mol
Exact Mass491.10
IUPAC Name3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESCc1cc(S(=O)(=O)C(F)(F)F)ccc1NC(=O)c1c(C)c(S(C)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H24F3NO5S2/c1-11-9-13(32(29,30)21(22,23)24)7-8-15(11)25-19(27)17-12(2)16(31(6)28)10-14(18(17)26)20(3,4)5/h7-10,26H,1-6H3,(H,25,27)
InChIKeyQSYVZWQOONWFPJ-UHFFFAOYSA-N
XLogP4.59
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-decylsulfonyl-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 9913253
5-decylsulfonyl-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 13550307
5-dodecylsulfonyl-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 13550310
2-hydroxy-5-octylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 357127
5-dodecylsulfonyl-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 9936264
2-hydroxy-5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 13550300
5-butylsulfonyl-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 13550302
5-hexylsulfonyl-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 13550304
2-hydroxy-5-tetradecylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 13550314
2-hydroxy-5-tetradecylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 13550316
5-butylsulfonyl-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 357126
N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-methylsulfanyl-3-propan-2-ylbenzamide
CID 11962212

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide?
The IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide (CID 57432667) is 3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide?
The canonical SMILES for 3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide is Cc1cc(S(=O)(=O)C(F)(F)F)ccc1NC(=O)c1c(C)c(S(C)=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide?
The InChIKey is QSYVZWQOONWFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5S2/c1-11-9-13(32(29,30)21(22,23)24)7-8-15(11)25-19(27)17-12(2)16(31(6)28)10-14(18(17)26)20(3,4)5/h7-10,26H,1-6H3,(H,25,27).
What are the key properties of 3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide?
3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide has a molecular weight of 491.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide is sourced from PubChem (CID 57432667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).