(2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile

C13H12ClFN2O2S — CID 75527719

IUPAC(2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile
SMILESN#C/C(=C1/CCCCN1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H12ClFN2O2S/c14-9-4-5-12(10(15)7-9)20(18,19)13(8-16)11-3-1-2-6-17-11/h4-5,7,17H,1-3,6H2/b13-11+
InChIKeyGKLZWCVVCOWOHT-ACCUITESSA-N
MW314.77 g/mol
LogP2.76
Rot. Bonds2

About (2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile

(2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile (PubChem CID 75527719) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is (2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile.

Molecular Properties

Compound Name(2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile
PubChem CID75527719
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Name(2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile
SMILESN#C/C(=C1/CCCCN1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H12ClFN2O2S/c14-9-4-5-12(10(15)7-9)20(18,19)13(8-16)11-3-1-2-6-17-11/h4-5,7,17H,1-3,6H2/b13-11+
InChIKeyGKLZWCVVCOWOHT-ACCUITESSA-N
XLogP2.76
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile?
The IUPAC name of (2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile (CID 75527719) is (2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile.
What is the SMILES notation for (2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile?
The canonical SMILES for (2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile is N#C/C(=C1/CCCCN1)S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of (2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile?
The InChIKey is GKLZWCVVCOWOHT-ACCUITESSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c14-9-4-5-12(10(15)7-9)20(18,19)13(8-16)11-3-1-2-6-17-11/h4-5,7,17H,1-3,6H2/b13-11+.
What are the key properties of (2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile?
(2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile has a molecular weight of 314.77 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-chloro-2-fluorophenyl)sulfonyl-2-piperidin-2-ylideneacetonitrile is sourced from PubChem (CID 75527719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).