(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile

C18H14ClNO3S — CID 6021673

IUPAC(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile
SMILESCOc1ccc(/C=C/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H14ClNO3S/c1-23-16-9-5-14(6-10-16)3-2-4-18(13-20)24(21,22)17-11-7-15(19)8-12-17/h2-12H,1H3/b3-2+,18-4+
InChIKeyBIEPCFKTWQJQTO-WSYLNHOOSA-N
MW359.83 g/mol
LogP4.24
Rot. Bonds5

About (2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile

(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile (PubChem CID 6021673) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is (2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile
PubChem CID6021673
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile
SMILESCOc1ccc(/C=C/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H14ClNO3S/c1-23-16-9-5-14(6-10-16)3-2-4-18(13-20)24(21,22)17-11-7-15(19)8-12-17/h2-12H,1H3/b3-2+,18-4+
InChIKeyBIEPCFKTWQJQTO-WSYLNHOOSA-N
XLogP4.24
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.24
H-Bond Donors ≤ 50
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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Related Compounds

(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 1186539
(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 6117154
3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 54472318
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
CID 2793048
2-(4-chlorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 4643696
2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile
CID 5180355
(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 7711746
2-(4-chlorophenyl)sulfonyl-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 3290672
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
2-(4-chlorophenyl)sulfonyl-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2950236
(E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N,3-bis(4-methoxyphenyl)prop-2-enamide
CID 19212449

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile (CID 6021673) is (2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile is COc1ccc(/C=C/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile?
The InChIKey is BIEPCFKTWQJQTO-WSYLNHOOSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c1-23-16-9-5-14(6-10-16)3-2-4-18(13-20)24(21,22)17-11-7-15(19)8-12-17/h2-12H,1H3/b3-2+,18-4+.
What are the key properties of (2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile?
(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile has a molecular weight of 359.83 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile is sourced from PubChem (CID 6021673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).