ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate

C22H23NO4S — CID 102293723

IUPACethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate
SMILESCCOC(=O)C[C@H]1[C@H](c2ccccc2)CC[C@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S/c1-2-27-21(24)15-20-19(17-9-5-3-6-10-17)13-14-22(20,16-23)28(25,26)18-11-7-4-8-12-18/h3-12,19-20H,2,13-15H2,1H3/t19-,20-,22+/m0/s1
InChIKeyWLZKAGDLGZTFKP-JAXLGGSGSA-N
MW397.50 g/mol
LogP3.87
Rot. Bonds6

About ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate

ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate (PubChem CID 102293723) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate
PubChem CID102293723
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Nameethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate
SMILESCCOC(=O)C[C@H]1[C@H](c2ccccc2)CC[C@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S/c1-2-27-21(24)15-20-19(17-9-5-3-6-10-17)13-14-22(20,16-23)28(25,26)18-11-7-4-8-12-18/h3-12,19-20H,2,13-15H2,1H3/t19-,20-,22+/m0/s1
InChIKeyWLZKAGDLGZTFKP-JAXLGGSGSA-N
XLogP3.87
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate with MolForge

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Related Compounds

Ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate
CID 58591888
Ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
CID 11660431
Diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
CID 155294418
dimethyl (3aR,4S)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394472
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394474
Ethyl 2-[4-(4-cyanophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetate
CID 69584002
ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
CID 134510791
ethyl (1S,2R,3R)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
CID 134510792
Ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate
CID 11511836
Diethyl 3-cyano-3-(4-methylphenyl)sulfinylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 91273585
Ethyl 1-(benzenesulfonyl)-2-(1-phenylethenyl)cyclopent-3-ene-1-carboxylate
CID 134916415
ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate
CID 135013926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate (CID 102293723) is ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate is CCOC(=O)C[C@H]1[C@H](c2ccccc2)CC[C@]1(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate?
The InChIKey is WLZKAGDLGZTFKP-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-2-27-21(24)15-20-19(17-9-5-3-6-10-17)13-14-22(20,16-23)28(25,26)18-11-7-4-8-12-18/h3-12,19-20H,2,13-15H2,1H3/t19-,20-,22+/m0/s1.
What are the key properties of ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate?
ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate has a molecular weight of 397.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,5R)-2-(benzenesulfonyl)-2-cyano-5-phenylcyclopentyl]acetate is sourced from PubChem (CID 102293723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).