(2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile

C17H13ClN2O2S — CID 6080250

IUPAC(2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile
SMILESN#C/C=C/C(=C\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13ClN2O2S/c18-14-8-10-15(11-9-14)20-13-17(7-4-12-19)23(21,22)16-5-2-1-3-6-16/h1-11,13,20H/b7-4+,17-13+
InChIKeyXGEJXFWFMRFEBX-QCKOWFMMSA-N
MW344.82 g/mol
LogP4.15
Rot. Bonds5

About (2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile

(2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile (PubChem CID 6080250) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is (2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile
PubChem CID6080250
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name(2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile
SMILESN#C/C=C/C(=C\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13ClN2O2S/c18-14-8-10-15(11-9-14)20-13-17(7-4-12-19)23(21,22)16-5-2-1-3-6-16/h1-11,13,20H/b7-4+,17-13+
InChIKeyXGEJXFWFMRFEBX-QCKOWFMMSA-N
XLogP4.15
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile (CID 6080250) is (2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile is N#C/C=C/C(=C\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile?
The InChIKey is XGEJXFWFMRFEBX-QCKOWFMMSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c18-14-8-10-15(11-9-14)20-13-17(7-4-12-19)23(21,22)16-5-2-1-3-6-16/h1-11,13,20H/b7-4+,17-13+.
What are the key properties of (2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile?
(2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile has a molecular weight of 344.82 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(benzenesulfonyl)-5-(4-chloroanilino)penta-2,4-dienenitrile is sourced from PubChem (CID 6080250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).