2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile

C12H9F3N4O2S — CID 2800649

IUPAC2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNCCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H9F3N4O2S/c13-12(14,15)10-1-2-11(19-8-10)22(20,21)4-3-18-7-9(5-16)6-17/h1-2,7-8,18H,3-4H2
InChIKeyOTSBPLUPIJFOGK-UHFFFAOYSA-N
MW330.29 g/mol
LogP1.39
Rot. Bonds5

About 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile

2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile (PubChem CID 2800649) has the molecular formula C12H9F3N4O2S and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile
PubChem CID2800649
Molecular FormulaC12H9F3N4O2S
Molecular Weight330.29 g/mol
Exact Mass330.04
IUPAC Name2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNCCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H9F3N4O2S/c13-12(14,15)10-1-2-11(19-8-10)22(20,21)4-3-18-7-9(5-16)6-17/h1-2,7-8,18H,3-4H2
InChIKeyOTSBPLUPIJFOGK-UHFFFAOYSA-N
XLogP1.39
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{[2-(Phenylsulfonyl)ethyl]thio}-5-(trifluoromethyl)pyridine
CID 2820396
3-(2,4-Difluorophenyl)-2-(2-pyridylsulfonyl)acrylonitrile
CID 5703047
2-Pyridinesulfonylacetonitrile
CID 519355
2-[5-(Trifluoromethyl)pyridin-2-yl]sulfanylacetamide
CID 2727805
2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylacetic Acid
CID 1479640
2-[(E)-2-(2-fluorophenyl)ethenyl]sulfonyl-3-(trifluoromethyl)pyridine
CID 155545372
2-({2-[(4-Methylphenyl)sulfonyl]ethyl}thio)-5-(trifluoromethyl)pyridine
CID 2820397
N'-hydroxy-2-{[3-(trifluoromethyl)pyridin-2-yl]thio}ethanimidamide
CID 9580946
2-Benzylsulfonylpyridine
CID 501231
2-Difluoromethanesulfonylpyridine
CID 46188280
2-(Benzenesulfonyl)-5-(trifluoromethyl)pyridine
CID 2446951
2-methyl-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]propanamide
CID 127039435

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile (CID 2800649) is 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile is N#CC(C#N)=CNCCS(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile?
The InChIKey is OTSBPLUPIJFOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2S/c13-12(14,15)10-1-2-11(19-8-10)22(20,21)4-3-18-7-9(5-16)6-17/h1-2,7-8,18H,3-4H2.
What are the key properties of 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile?
2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile has a molecular weight of 330.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylamino]methylidene]propanedinitrile is sourced from PubChem (CID 2800649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).