ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate

C22H21NO4S — CID 23630435

IUPACethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate
SMILESCCOC(=O)C1C/C(=C\c2ccccc2)C(C#N)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H21NO4S/c1-2-27-21(24)18-14-19(13-17-9-5-3-6-10-17)22(15-18,16-23)28(25,26)20-11-7-4-8-12-20/h3-13,18H,2,14-15H2,1H3/b19-13+
InChIKeyHGXIDRCQGQATMD-CPNJWEJPSA-N
MW395.48 g/mol
LogP3.78
Rot. Bonds5

About ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate

ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate (PubChem CID 23630435) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate
PubChem CID23630435
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nameethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate
SMILESCCOC(=O)C1C/C(=C\c2ccccc2)C(C#N)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H21NO4S/c1-2-27-21(24)18-14-19(13-17-9-5-3-6-10-17)22(15-18,16-23)28(25,26)20-11-7-4-8-12-20/h3-13,18H,2,14-15H2,1H3/b19-13+
InChIKeyHGXIDRCQGQATMD-CPNJWEJPSA-N
XLogP3.78
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
CID 11660431
Ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate
CID 11691460
Ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 13350799
Ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate
CID 134916415
methyl (4S)-3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate
CID 135061504
ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate
CID 139040245
ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate
CID 139040246
ethyl (1S,2S,3S)-2-(benzenesulfonyl)-1-cyano-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 100013069
ethyl (1R,2S,3S)-2-(benzenesulfonyl)-1-cyano-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 100013070
ethyl (1S,2S,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 100013073
ethyl (1R,2S,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 100013076
ethyl (1S,2S,3S)-2-(benzenesulfonyl)-1-cyano-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 100013209

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate?
The IUPAC name of ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate (CID 23630435) is ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate is CCOC(=O)C1C/C(=C\c2ccccc2)C(C#N)(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate?
The InChIKey is HGXIDRCQGQATMD-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-2-27-21(24)18-14-19(13-17-9-5-3-6-10-17)22(15-18,16-23)28(25,26)20-11-7-4-8-12-20/h3-13,18H,2,14-15H2,1H3/b19-13+.
What are the key properties of ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate?
ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-3-(benzenesulfonyl)-4-benzylidene-3-cyanocyclopentane-1-carboxylate is sourced from PubChem (CID 23630435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).