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

C21H24F3NO5S2 — CID 57432654

IUPAC3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide
SMILESCOc1cc(S(=O)(=O)C(F)(F)F)ccc1NC(=O)c1c(C)c(SC)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H24F3NO5S2/c1-11-16(31-6)10-13(20(2,3)4)18(26)17(11)19(27)25-14-8-7-12(9-15(14)30-5)32(28,29)21(22,23)24/h7-10,26H,1-6H3,(H,25,27)
InChIKeyONQPKKOGNKTFEK-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.27
Rot. Bonds5

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

3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide (PubChem CID 57432654) has the molecular formula C21H24F3NO5S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide
PubChem CID57432654
Molecular FormulaC21H24F3NO5S2
Molecular Weight491.55 g/mol
Exact Mass491.10
IUPAC Name3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide
SMILESCOc1cc(S(=O)(=O)C(F)(F)F)ccc1NC(=O)c1c(C)c(SC)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H24F3NO5S2/c1-11-16(31-6)10-13(20(2,3)4)18(26)17(11)19(27)25-14-8-7-12(9-15(14)30-5)32(28,29)21(22,23)24/h7-10,26H,1-6H3,(H,25,27)
InChIKeyONQPKKOGNKTFEK-UHFFFAOYSA-N
XLogP5.27
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide
CID 57432686
5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate
CID 59191196
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-(dimethylsulfamoyl)-2-hydroxy-6-methylbenzamide
CID 11962803
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 11962318
3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 11962591
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide
CID 11962550
3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 11993033
N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide
CID 60617975
3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 11962763
5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide
CID 11960276
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 162581890
5-chloro-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-3-methyl-6-propan-2-ylbenzamide
CID 57432703

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide?
The IUPAC name of 3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide (CID 57432654) is 3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide?
The canonical SMILES for 3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide is COc1cc(S(=O)(=O)C(F)(F)F)ccc1NC(=O)c1c(C)c(SC)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide?
The InChIKey is ONQPKKOGNKTFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5S2/c1-11-16(31-6)10-13(20(2,3)4)18(26)17(11)19(27)25-14-8-7-12(9-15(14)30-5)32(28,29)21(22,23)24/h7-10,26H,1-6H3,(H,25,27).
What are the key properties of 3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide?
3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide has a molecular weight of 491.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide is sourced from PubChem (CID 57432654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).