(Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile

C13H9FN2O2S2 — CID 20849577

IUPAC(Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(F)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H9FN2O2S2/c14-10-3-5-11(6-4-10)16-9-12(8-15)20(17,18)13-2-1-7-19-13/h1-7,9,16H/b12-9-
InChIKeyYZCGVCFBOREYHQ-XFXZXTDPSA-N
MW308.36 g/mol
LogP3.14
Rot. Bonds4

About (Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile

(Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile (PubChem CID 20849577) has the molecular formula C13H9FN2O2S2 and a molecular weight of 308.36 g/mol. Its IUPAC name is (Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile
PubChem CID20849577
Molecular FormulaC13H9FN2O2S2
Molecular Weight308.36 g/mol
Exact Mass308.01
IUPAC Name(Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(F)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H9FN2O2S2/c14-10-3-5-11(6-4-10)16-9-12(8-15)20(17,18)13-2-1-7-19-13/h1-7,9,16H/b12-9-
InChIKeyYZCGVCFBOREYHQ-XFXZXTDPSA-N
XLogP3.14
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.14
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

(E)-3-(4-fluoroanilino)-2-naphthalen-2-ylsulfonylprop-2-enenitrile
CID 2819281
(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile
CID 98427388
3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 3831652
1-cyano-N-(4-fluorophenyl)-2-(3-methylthiophen-2-yl)ethenesulfonamide
CID 68948589
(Z)-1-cyano-N-(4-fluorophenyl)-2-(3-methylthiophen-2-yl)ethenesulfonamide
CID 68948587
(E)-1-cyano-N-(4-fluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethenesulfonamide
CID 25052537
(Z)-2-(2-chlorophenyl)-1-cyano-N-(4-fluorophenyl)ethenesulfonamide
CID 68946458
N-(4-fluorophenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965305
N-(4-fluorophenyl)-2-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 26055171
[(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate
CID 45108506
(Z)-1-cyano-2-(2,4-difluorophenyl)-N-(4-fluorophenyl)ethenesulfonamide
CID 68940144
N-[2-(2-cyano-4-fluoroanilino)ethyl]thiophene-2-sulfonamide
CID 133397458

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile (CID 20849577) is (Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile is N#C/C(=C/Nc1ccc(F)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of (Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile?
The InChIKey is YZCGVCFBOREYHQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H9FN2O2S2/c14-10-3-5-11(6-4-10)16-9-12(8-15)20(17,18)13-2-1-7-19-13/h1-7,9,16H/b12-9-.
What are the key properties of (Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile?
(Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile has a molecular weight of 308.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluoroanilino)-2-thiophen-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 20849577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).