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

C19H19ClF3NO5S — CID 11962550

IUPAC3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H19ClF3NO5S/c1-18(2,3)13-8-10(29-4)7-12(16(13)25)17(26)24-15-6-5-11(9-14(15)20)30(27,28)19(21,22)23/h5-9,25H,1-4H3,(H,24,26)
InChIKeyMMDTYOOSSWPOTJ-UHFFFAOYSA-N
MW465.88 g/mol
LogP4.90
Rot. Bonds4

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

3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide (PubChem CID 11962550) has the molecular formula C19H19ClF3NO5S and a molecular weight of 465.88 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide
PubChem CID11962550
Molecular FormulaC19H19ClF3NO5S
Molecular Weight465.88 g/mol
Exact Mass465.06
IUPAC Name3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H19ClF3NO5S/c1-18(2,3)13-8-10(29-4)7-12(16(13)25)17(26)24-15-6-5-11(9-14(15)20)30(27,28)19(21,22)23/h5-9,25H,1-4H3,(H,24,26)
InChIKeyMMDTYOOSSWPOTJ-UHFFFAOYSA-N
XLogP4.90
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide
CID 143324956
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-(dimethylsulfamoyl)-2-hydroxy-6-methylbenzamide
CID 11962803
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
4-bromo-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-1-hydroxynaphthalene-2-carboxamide
CID 11962720
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide
CID 57432686
methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate
CID 86274849
3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methylbenzamide
CID 11962385
5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide
CID 57432688
5-chloro-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-3-methyl-6-propan-2-ylbenzamide
CID 57432703
3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide
CID 57432654
N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-1-hydroxy-3-methylnaphthalene-2-carboxamide
CID 11962758

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide?
The IUPAC name of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide (CID 11962550) is 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide?
The canonical SMILES for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide is COc1cc(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide?
The InChIKey is MMDTYOOSSWPOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO5S/c1-18(2,3)13-8-10(29-4)7-12(16(13)25)17(26)24-15-6-5-11(9-14(15)20)30(27,28)19(21,22)23/h5-9,25H,1-4H3,(H,24,26).
What are the key properties of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide?
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide has a molecular weight of 465.88 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide is sourced from PubChem (CID 11962550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).