2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile

C17H8Cl2F3N3O2S — CID 168542419

IUPAC2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(C(F)(F)F)c(Cl)cc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H8Cl2F3N3O2S/c18-11-1-3-12(4-2-11)28(26,27)16-6-14(19)13(17(20,21)22)5-15(16)25-9-10(7-23)8-24/h1-6,9,25H
InChIKeyFAIQVCBQHOGBFN-UHFFFAOYSA-N
MW446.24 g/mol
LogP5.19
Rot. Bonds4

About 2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168542419) has the molecular formula C17H8Cl2F3N3O2S and a molecular weight of 446.24 g/mol. Its IUPAC name is 2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID168542419
Molecular FormulaC17H8Cl2F3N3O2S
Molecular Weight446.24 g/mol
Exact Mass444.97
IUPAC Name2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(C(F)(F)F)c(Cl)cc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H8Cl2F3N3O2S/c18-11-1-3-12(4-2-11)28(26,27)16-6-14(19)13(17(20,21)22)5-15(16)25-9-10(7-23)8-24/h1-6,9,25H
InChIKeyFAIQVCBQHOGBFN-UHFFFAOYSA-N
XLogP5.19
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.24
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370810
2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid
CID 168544216
dimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642501
2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168541308
2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544498
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-(4-chlorophenyl)sulfonyl-4-(trifluoromethyl)aniline
CID 167530227
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
N-(3,5-dichlorophenyl)-4-(2,2-dicyanoethenylamino)benzenesulfonamide
CID 168543235
2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile
CID 168541224

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168542419) is 2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(C(F)(F)F)c(Cl)cc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is FAIQVCBQHOGBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F3N3O2S/c18-11-1-3-12(4-2-11)28(26,27)16-6-14(19)13(17(20,21)22)5-15(16)25-9-10(7-23)8-24/h1-6,9,25H.
What are the key properties of 2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 446.24 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).