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

C19H18ClF4NO4S — CID 11962763

IUPAC3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
SMILESCc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H18ClF4NO4S/c1-9-13(21)8-11(18(2,3)4)16(26)15(9)17(27)25-10-5-6-14(12(20)7-10)30(28,29)19(22,23)24/h5-8,26H,1-4H3,(H,25,27)
InChIKeySHHRPONNNLHCNF-UHFFFAOYSA-N
MW467.87 g/mol
LogP5.34
Rot. Bonds3

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

3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide (PubChem CID 11962763) has the molecular formula C19H18ClF4NO4S and a molecular weight of 467.87 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
PubChem CID11962763
Molecular FormulaC19H18ClF4NO4S
Molecular Weight467.87 g/mol
Exact Mass467.06
IUPAC Name3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
SMILESCc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H18ClF4NO4S/c1-9-13(21)8-11(18(2,3)4)16(26)15(9)17(27)25-10-5-6-14(12(20)7-10)30(28,29)19(22,23)24/h5-8,26H,1-4H3,(H,25,27)
InChIKeySHHRPONNNLHCNF-UHFFFAOYSA-N
XLogP5.34
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.87
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 11962591
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 162581890
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]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 11962318
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide
CID 57432686
3-tert-butyl-5-chloro-N-(2-chloro-4-methylphenyl)-2-hydroxy-6-methylbenzamide
CID 118641906
3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide
CID 57432654
2,6-dichloro-N-[(3-chloro-4-methylsulfonylphenyl)carbamoyl]benzamide
CID 22614284
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110863765
2,6-dichloro-N-(3,4-difluorophenyl)benzamide
CID 4128288
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-2,6-difluorobenzamide
CID 36772113
2-chloro-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzamide
CID 56697988

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The IUPAC name of 3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide (CID 11962763) is 3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The canonical SMILES for 3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide is Cc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
The InChIKey is SHHRPONNNLHCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4NO4S/c1-9-13(21)8-11(18(2,3)4)16(26)15(9)17(27)25-10-5-6-14(12(20)7-10)30(28,29)19(22,23)24/h5-8,26H,1-4H3,(H,25,27).
What are the key properties of 3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide?
3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide has a molecular weight of 467.87 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 11962763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).