(2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile

C18H16N2O3S — CID 6080252

IUPAC(2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile
SMILESCOc1ccc(N/C=C(/C=C/C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-16-11-9-15(10-12-16)20-14-18(8-5-13-19)24(21,22)17-6-3-2-4-7-17/h2-12,14,20H,1H3/b8-5+,18-14-
InChIKeyCYNIJVZHTUDTHY-DYGKFFPWSA-N
MW340.40 g/mol
LogP3.50
Rot. Bonds6

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

(2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile (PubChem CID 6080252) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile
PubChem CID6080252
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile
SMILESCOc1ccc(N/C=C(/C=C/C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-16-11-9-15(10-12-16)20-14-18(8-5-13-19)24(21,22)17-6-3-2-4-7-17/h2-12,14,20H,1H3/b8-5+,18-14-
InChIKeyCYNIJVZHTUDTHY-DYGKFFPWSA-N
XLogP3.50
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile?
The IUPAC name of (2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile (CID 6080252) is (2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile is COc1ccc(N/C=C(/C=C/C#N)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile?
The InChIKey is CYNIJVZHTUDTHY-DYGKFFPWSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-16-11-9-15(10-12-16)20-14-18(8-5-13-19)24(21,22)17-6-3-2-4-7-17/h2-12,14,20H,1H3/b8-5+,18-14-.
What are the key properties of (2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile?
(2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile has a molecular weight of 340.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile is sourced from PubChem (CID 6080252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).