2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide

C21H20F3N3O4S — CID 71289905

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)c(-c3cnn(C)c3)c2)cc1
InChIInChI=1S/C21H20F3N3O4S/c1-3-32(29,30)17-7-4-14(5-8-17)10-20(28)26-16-6-9-19(31-21(22,23)24)18(11-16)15-12-25-27(2)13-15/h4-9,11-13H,3,10H2,1-2H3,(H,26,28)
InChIKeyWJSCOQDFBQTCQD-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.96
Rot. Bonds7

About 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 71289905) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide
PubChem CID71289905
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)c(-c3cnn(C)c3)c2)cc1
InChIInChI=1S/C21H20F3N3O4S/c1-3-32(29,30)17-7-4-14(5-8-17)10-20(28)26-16-6-9-19(31-21(22,23)24)18(11-16)15-12-25-27(2)13-15/h4-9,11-13H,3,10H2,1-2H3,(H,26,28)
InChIKeyWJSCOQDFBQTCQD-UHFFFAOYSA-N
XLogP3.96
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide (CID 71289905) is 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)c(-c3cnn(C)c3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is WJSCOQDFBQTCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-3-32(29,30)17-7-4-14(5-8-17)10-20(28)26-16-6-9-19(31-21(22,23)24)18(11-16)15-12-25-27(2)13-15/h4-9,11-13H,3,10H2,1-2H3,(H,26,28).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 467.47 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 71289905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).