(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile

C17H12ClNO2S — CID 1186539

IUPAC(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
SMILESN#C/C(=C/C=C/c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO2S/c18-15-9-11-16(12-10-15)22(20,21)17(13-19)8-4-7-14-5-2-1-3-6-14/h1-12H/b7-4+,17-8-
InChIKeyPUUIELKZHNEUQU-GUSDSWBTSA-N
MW329.81 g/mol
LogP4.23
Rot. Bonds4

About (2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile

(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile (PubChem CID 1186539) has the molecular formula C17H12ClNO2S and a molecular weight of 329.81 g/mol. Its IUPAC name is (2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
PubChem CID1186539
Molecular FormulaC17H12ClNO2S
Molecular Weight329.81 g/mol
Exact Mass329.03
IUPAC Name(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
SMILESN#C/C(=C/C=C/c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO2S/c18-15-9-11-16(12-10-15)22(20,21)17(13-19)8-4-7-14-5-2-1-3-6-14/h1-12H/b7-4+,17-8-
InChIKeyPUUIELKZHNEUQU-GUSDSWBTSA-N
XLogP4.23
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 6117154
(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 6021673
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 22243769
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 7709891
2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3448024
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile
CID 5180355

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile (CID 1186539) is (2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile is N#C/C(=C/C=C/c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile?
The InChIKey is PUUIELKZHNEUQU-GUSDSWBTSA-N. The full InChI is InChI=1S/C17H12ClNO2S/c18-15-9-11-16(12-10-15)22(20,21)17(13-19)8-4-7-14-5-2-1-3-6-14/h1-12H/b7-4+,17-8-.
What are the key properties of (2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile?
(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile has a molecular weight of 329.81 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 1186539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).