2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile

C15H11F3N2O3S — CID 2741863

IUPAC2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile
SMILESCS(=O)(=O)C(C#N)=Cc1cccn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O3S/c1-24(21,22)14(10-19)9-12-3-2-8-20(12)11-4-6-13(7-5-11)23-15(16,17)18/h2-9H,1H3
InChIKeyXHZUNBSLIDKBPZ-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.28
Rot. Bonds4

About 2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile

2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile (PubChem CID 2741863) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile
PubChem CID2741863
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile
SMILESCS(=O)(=O)C(C#N)=Cc1cccn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O3S/c1-24(21,22)14(10-19)9-12-3-2-8-20(12)11-4-6-13(7-5-11)23-15(16,17)18/h2-9H,1H3
InChIKeyXHZUNBSLIDKBPZ-UHFFFAOYSA-N
XLogP3.28
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile
CID 2741862
3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3604436
(E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile
CID 155563865
2-methylsulfonyl-3-phenylprop-2-enenitrile
CID 54020495
hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane
CID 91281565
5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile
CID 19875222
(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
CID 11259214
4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
CID 76865709
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
CID 8828373
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
1-methyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazol-2-one
CID 18713620

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of 2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile (CID 2741863) is 2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile is CS(=O)(=O)C(C#N)=Cc1cccn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is XHZUNBSLIDKBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-24(21,22)14(10-19)9-12-3-2-8-20(12)11-4-6-13(7-5-11)23-15(16,17)18/h2-9H,1H3.
What are the key properties of 2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile?
2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 356.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2741863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).