N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide

C21H23ClF3N3O4S2 — CID 174991573

IUPACN-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)CSC
InChIInChI=1S/C21H23ClF3N3O4S2/c1-5-34(31,32)16-7-13(21(23,24)25)9-26-18(16)20(30)28-17-11(2)6-14(22)8-15(17)19(29)27-12(3)10-33-4/h6-9,12H,5,10H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyFSTANEVHKZPENF-UHFFFAOYSA-N
MW538.01 g/mol
LogP4.59
Rot. Bonds8

About N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide

N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 174991573) has the molecular formula C21H23ClF3N3O4S2 and a molecular weight of 538.01 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID174991573
Molecular FormulaC21H23ClF3N3O4S2
Molecular Weight538.01 g/mol
Exact Mass537.08
IUPAC NameN-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)CSC
InChIInChI=1S/C21H23ClF3N3O4S2/c1-5-34(31,32)16-7-13(21(23,24)25)9-26-18(16)20(30)28-17-11(2)6-14(22)8-15(17)19(29)27-12(3)10-33-4/h6-9,12H,5,10H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyFSTANEVHKZPENF-UHFFFAOYSA-N
XLogP4.59
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.01
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174991613
3-chloro-N-[2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174993762
3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118299060
3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
CID 118294577
5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid
CID 162442570
N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141361770
N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507199
N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59743161
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11613439
1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone
CID 159170726
5-(5-chlorothiophen-2-yl)-3-ethylsulfonyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide
CID 171472664
3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 123790191

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide (CID 174991573) is N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)CSC.
What is the InChIKey of N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is FSTANEVHKZPENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O4S2/c1-5-34(31,32)16-7-13(21(23,24)25)9-26-18(16)20(30)28-17-11(2)6-14(22)8-15(17)19(29)27-12(3)10-33-4/h6-9,12H,5,10H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 538.01 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 174991573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).