2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide

C21H16BrClF3N3O4S — CID 171071907

IUPAC2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide
SMILES[H]N=[S@](C)(=O)c1cc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2Oc2ccc(Br)cc2OC)ccn1
InChIInChI=1S/C21H16BrClF3N3O4S/c1-32-18-7-11(22)3-4-16(18)33-17-10-14(21(24,25)26)15(23)9-13(17)20(30)29-12-5-6-28-19(8-12)34(2,27)31/h3-10,27H,1-2H3,(H,28,29,30)/t34-/m1/s1
InChIKeyCYMAUPGONCBURO-UUWRZZSWSA-N
MW578.79 g/mol
LogP6.60
Rot. Bonds6

About 2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide

2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 171071907) has the molecular formula C21H16BrClF3N3O4S and a molecular weight of 578.79 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID171071907
Molecular FormulaC21H16BrClF3N3O4S
Molecular Weight578.79 g/mol
Exact Mass576.97
IUPAC Name2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide
SMILES[H]N=[S@](C)(=O)c1cc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2Oc2ccc(Br)cc2OC)ccn1
InChIInChI=1S/C21H16BrClF3N3O4S/c1-32-18-7-11(22)3-4-16(18)33-17-10-14(21(24,25)26)15(23)9-13(17)20(30)29-12-5-6-28-19(8-12)34(2,27)31/h3-10,27H,1-2H3,(H,28,29,30)/t34-/m1/s1
InChIKeyCYMAUPGONCBURO-UUWRZZSWSA-N
XLogP6.60
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

5-chloro-N-(2-methylsulfanyl-4-pyridinyl)-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzamide
CID 170784642
3-(4-fluoro-2-methoxyphenoxy)-N-(2-methylsulfonyl-4-pyridinyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198466
tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate
CID 176866190
5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 176866222
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide
CID 177101549
5-chloro-4-iodo-2-methoxy-N-(2-methyl-4-pyridinyl)benzamide
CID 112820278
benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 170784636
5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide
CID 171071901
5-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-2-methoxybenzamide
CID 9320508
4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 154645325
2,5-dibromo-N-(3,4-dimethoxyphenyl)benzamide
CID 990540
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 7930859

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide (CID 171071907) is 2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide is [H]N=[S@](C)(=O)c1cc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2Oc2ccc(Br)cc2OC)ccn1.
What is the InChIKey of 2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is CYMAUPGONCBURO-UUWRZZSWSA-N. The full InChI is InChI=1S/C21H16BrClF3N3O4S/c1-32-18-7-11(22)3-4-16(18)33-17-10-14(21(24,25)26)15(23)9-13(17)20(30)29-12-5-6-28-19(8-12)34(2,27)31/h3-10,27H,1-2H3,(H,28,29,30)/t34-/m1/s1.
What are the key properties of 2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide?
2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 578.79 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenoxy)-5-chloro-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 171071907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).