ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate

C20H19Cl2NO4S — CID 101446724

IUPACethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate
SMILESCCOC(=O)C(C#N)C(CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO4S/c1-2-27-20(24)18(11-23)19(15-5-9-17(22)10-6-15)13-28(25,26)12-14-3-7-16(21)8-4-14/h3-10,18-19H,2,12-13H2,1H3
InChIKeyFDCHHWQPPMOWGP-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.39
Rot. Bonds8

About ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate

ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate (PubChem CID 101446724) has the molecular formula C20H19Cl2NO4S and a molecular weight of 440.35 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate
PubChem CID101446724
Molecular FormulaC20H19Cl2NO4S
Molecular Weight440.35 g/mol
Exact Mass439.04
IUPAC Nameethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate
SMILESCCOC(=O)C(C#N)C(CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO4S/c1-2-27-20(24)18(11-23)19(15-5-9-17(22)10-6-15)13-28(25,26)12-14-3-7-16(21)8-4-14/h3-10,18-19H,2,12-13H2,1H3
InChIKeyFDCHHWQPPMOWGP-UHFFFAOYSA-N
XLogP4.39
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-3-phenylpentanoate
CID 519797
1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403201
ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate
CID 114790065
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11310993
ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
CID 131847806
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
CID 111469865
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate
CID 44614628
ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate
CID 11002231
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate (CID 101446724) is ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate is CCOC(=O)C(C#N)C(CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate?
The InChIKey is FDCHHWQPPMOWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO4S/c1-2-27-20(24)18(11-23)19(15-5-9-17(22)10-6-15)13-28(25,26)12-14-3-7-16(21)8-4-14/h3-10,18-19H,2,12-13H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate?
ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate has a molecular weight of 440.35 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate is sourced from PubChem (CID 101446724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).