[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate

C24H25NO5S — CID 2956786

IUPAC[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate
SMILESCCOc1cc(C=C(C#N)S(=O)(=O)c2ccccc2)ccc1OC(=O)C1CCCCC1
InChIInChI=1S/C24H25NO5S/c1-2-29-23-16-18(13-14-22(23)30-24(26)19-9-5-3-6-10-19)15-21(17-25)31(27,28)20-11-7-4-8-12-20/h4,7-8,11-16,19H,2-3,5-6,9-10H2,1H3
InChIKeyYLOLXWHFQLREBJ-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.91
Rot. Bonds7

About [4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate

[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate (PubChem CID 2956786) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is [4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate
PubChem CID2956786
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate
SMILESCCOc1cc(C=C(C#N)S(=O)(=O)c2ccccc2)ccc1OC(=O)C1CCCCC1
InChIInChI=1S/C24H25NO5S/c1-2-29-23-16-18(13-14-22(23)30-24(26)19-9-5-3-6-10-19)15-21(17-25)31(27,28)20-11-7-4-8-12-20/h4,7-8,11-16,19H,2-3,5-6,9-10H2,1H3
InChIKeyYLOLXWHFQLREBJ-UHFFFAOYSA-N
XLogP4.91
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 1193371
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 4639608
(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2206140
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 2207442
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 168590619
[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
CID 17372950
3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4193786
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 733849
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate (CID 2956786) is [4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate is CCOc1cc(C=C(C#N)S(=O)(=O)c2ccccc2)ccc1OC(=O)C1CCCCC1.
What is the InChIKey of [4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
The InChIKey is YLOLXWHFQLREBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-2-29-23-16-18(13-14-22(23)30-24(26)19-9-5-3-6-10-19)15-21(17-25)31(27,28)20-11-7-4-8-12-20/h4,7-8,11-16,19H,2-3,5-6,9-10H2,1H3.
What are the key properties of [4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate?
[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate has a molecular weight of 439.53 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate is sourced from PubChem (CID 2956786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).