3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile

C17H14F2N2O2S — CID 5002804

IUPAC3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile
SMILESCc1cc(C)cc(S(=O)(=O)C(C#N)=CNc2ccc(F)cc2F)c1
InChIInChI=1S/C17H14F2N2O2S/c1-11-5-12(2)7-14(6-11)24(22,23)15(9-20)10-21-17-4-3-13(18)8-16(17)19/h3-8,10,21H,1-2H3
InChIKeyBNTLCOALGCQAOC-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.83
Rot. Bonds4

About 3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile

3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile (PubChem CID 5002804) has the molecular formula C17H14F2N2O2S and a molecular weight of 348.37 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile
PubChem CID5002804
Molecular FormulaC17H14F2N2O2S
Molecular Weight348.37 g/mol
Exact Mass348.07
IUPAC Name3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile
SMILESCc1cc(C)cc(S(=O)(=O)C(C#N)=CNc2ccc(F)cc2F)c1
InChIInChI=1S/C17H14F2N2O2S/c1-11-5-12(2)7-14(6-11)24(22,23)15(9-20)10-21-17-4-3-13(18)8-16(17)19/h3-8,10,21H,1-2H3
InChIKeyBNTLCOALGCQAOC-UHFFFAOYSA-N
XLogP3.83
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858027
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821585
3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 3831652
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845728
(E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile
CID 2819281
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822704
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108844982
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile
CID 1471005
(Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 70239562
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile (CID 5002804) is 3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile is Cc1cc(C)cc(S(=O)(=O)C(C#N)=CNc2ccc(F)cc2F)c1.
What is the InChIKey of 3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is BNTLCOALGCQAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2S/c1-11-5-12(2)7-14(6-11)24(22,23)15(9-20)10-21-17-4-3-13(18)8-16(17)19/h3-8,10,21H,1-2H3.
What are the key properties of 3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile?
3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 348.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 5002804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).