[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate

C21H15NO6S — CID 17372950

IUPAC[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C21H15NO6S/c1-26-20-13-15(9-10-18(20)28-21(23)19-8-5-11-27-19)12-17(14-22)29(24,25)16-6-3-2-4-7-16/h2-13H,1H3/b17-12+
InChIKeyVTRLVKOTHQXTBY-SFQUDFHCSA-N
MW409.42 g/mol
LogP3.85
Rot. Bonds6

About [4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 17372950) has the molecular formula C21H15NO6S and a molecular weight of 409.42 g/mol. Its IUPAC name is [4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
PubChem CID17372950
Molecular FormulaC21H15NO6S
Molecular Weight409.42 g/mol
Exact Mass409.06
IUPAC Name[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C21H15NO6S/c1-26-20-13-15(9-10-18(20)28-21(23)19-8-5-11-27-19)12-17(14-22)29(24,25)16-6-3-2-4-7-16/h2-13H,1H3/b17-12+
InChIKeyVTRLVKOTHQXTBY-SFQUDFHCSA-N
XLogP3.85
TPSA106.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
CID 2955588
(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 2207442
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
CID 23822868
(E)-2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile
CID 2211760
2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile
CID 7948979
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2206140
[4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate
CID 7024136

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate (CID 17372950) is [4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is VTRLVKOTHQXTBY-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H15NO6S/c1-26-20-13-15(9-10-18(20)28-21(23)19-8-5-11-27-19)12-17(14-22)29(24,25)16-6-3-2-4-7-16/h2-13H,1H3/b17-12+.
What are the key properties of [4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate?
[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 17372950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).