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

C19H19ClF3NO4S — CID 143324956

IUPAC3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(S(=O)C(F)(F)F)cc2Cl)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H19ClF3NO4S/c1-18(2,3)13-8-10(28-4)7-12(16(13)25)17(26)24-15-6-5-11(9-14(15)20)29(27)19(21,22)23/h5-9,25H,1-4H3,(H,24,26)
InChIKeyCZGVDBJYUKJARE-UHFFFAOYSA-N
MW449.88 g/mol
LogP5.23
Rot. Bonds4

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

3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide (PubChem CID 143324956) has the molecular formula C19H19ClF3NO4S and a molecular weight of 449.88 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide
PubChem CID143324956
Molecular FormulaC19H19ClF3NO4S
Molecular Weight449.88 g/mol
Exact Mass449.07
IUPAC Name3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(S(=O)C(F)(F)F)cc2Cl)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H19ClF3NO4S/c1-18(2,3)13-8-10(28-4)7-12(16(13)25)17(26)24-15-6-5-11(9-14(15)20)29(27)19(21,22)23/h5-9,25H,1-4H3,(H,24,26)
InChIKeyCZGVDBJYUKJARE-UHFFFAOYSA-N
XLogP5.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.88
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide
CID 11962550
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 162581890
methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate
CID 86274849
3,5-ditert-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxybenzamide
CID 175256591
N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-6-hydroxy-2,4-dimethyl-3-methylsulfanylbenzamide
CID 143324924
2,4-dimethoxy-N-[4-[(S)-trifluoromethylsulfinyl]phenyl]benzamide
CID 96521984
1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride
CID 22099496
3,5-ditert-butyl-N-(2-chloro-4-tritylphenyl)-2,6-dihydroxybenzamide
CID 174538499
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
1-[2-hydroxy-5-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84796758
3,5-ditert-butyl-4-hydroxy-N-(2,4,5-trichlorophenyl)benzamide
CID 134094104

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide?
The IUPAC name of 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide (CID 143324956) is 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide?
The canonical SMILES for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide is COc1cc(C(=O)Nc2ccc(S(=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-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide?
The InChIKey is CZGVDBJYUKJARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO4S/c1-18(2,3)13-8-10(28-4)7-12(16(13)25)17(26)24-15-6-5-11(9-14(15)20)29(27)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-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide?
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide has a molecular weight of 449.88 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide is sourced from PubChem (CID 143324956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).