3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide

C19H18ClF4NO3S — CID 162581890

IUPAC3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
SMILESCc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C19H18ClF4NO3S/c1-9-13(21)8-11(18(2,3)4)16(26)15(9)17(27)25-14-6-5-10(7-12(14)20)29(28)19(22,23)24/h5-8,26H,1-4H3,(H,25,27)
InChIKeyYTCZLINGNTZMRX-UHFFFAOYSA-N
MW451.87 g/mol
LogP5.67
Rot. Bonds3

About 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide

3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide (PubChem CID 162581890) has the molecular formula C19H18ClF4NO3S and a molecular weight of 451.87 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
PubChem CID162581890
Molecular FormulaC19H18ClF4NO3S
Molecular Weight451.87 g/mol
Exact Mass451.06
IUPAC Name3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
SMILESCc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C19H18ClF4NO3S/c1-9-13(21)8-11(18(2,3)4)16(26)15(9)17(27)25-14-6-5-10(7-12(14)20)29(28)19(22,23)24/h5-8,26H,1-4H3,(H,25,27)
InChIKeyYTCZLINGNTZMRX-UHFFFAOYSA-N
XLogP5.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide
CID 143324956
N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-6-hydroxy-2,4-dimethyl-3-methylsulfanylbenzamide
CID 143324924
3-tert-butyl-5-chloro-N-(2-chloro-4-methylphenyl)-2-hydroxy-6-methylbenzamide
CID 118641906
5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate
CID 59191196
3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 11962763
3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 11993033
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-(dimethylsulfamoyl)-2-hydroxy-6-methylbenzamide
CID 11962803
3,5-ditert-butyl-N-(2-chloro-4-tritylphenyl)-2,6-dihydroxybenzamide
CID 174538499
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide
CID 57432686
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 11962318
3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 57432667
3-chloro-N-(2-chloro-4-methylphenyl)-6-hydroxy-2-methylbenzamide;formaldehyde;1,1,1-trifluoroethane
CID 143324950

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The IUPAC name of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide (CID 162581890) is 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The canonical SMILES for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide is Cc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The InChIKey is YTCZLINGNTZMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4NO3S/c1-9-13(21)8-11(18(2,3)4)16(26)15(9)17(27)25-14-6-5-10(7-12(14)20)29(28)19(22,23)24/h5-8,26H,1-4H3,(H,25,27).
What are the key properties of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide has a molecular weight of 451.87 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 162581890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).