ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

C20H18ClNO4S — CID 102570027

IUPACethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2cccc(Cl)c2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18ClNO4S/c1-3-26-19(23)20(12-22)17(14-5-4-6-15(21)11-14)18(20)27(24,25)16-9-7-13(2)8-10-16/h4-11,17-18H,3H2,1-2H3
InChIKeyHZCSLSGKYHOHNB-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.66
Rot. Bonds5

About ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 102570027) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID102570027
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Nameethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2cccc(Cl)c2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18ClNO4S/c1-3-26-19(23)20(12-22)17(14-5-4-6-15(21)11-14)18(20)27(24,25)16-9-7-13(2)8-10-16/h4-11,17-18H,3H2,1-2H3
InChIKeyHZCSLSGKYHOHNB-UHFFFAOYSA-N
XLogP3.66
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065
ethyl (1R,2R,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 124745387
ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124745064
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 124745295
[1-(aminomethyl)-2-(3-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 102570178
2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570395
ethyl (1R,2R,3R)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124745073
[(1R,2R,3R)-2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124745476
diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 102570328
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (CID 102570027) is ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is CCOC(=O)C1(C#N)C(c2cccc(Cl)c2)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is HZCSLSGKYHOHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-3-26-19(23)20(12-22)17(14-5-4-6-15(21)11-14)18(20)27(24,25)16-9-7-13(2)8-10-16/h4-11,17-18H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 403.89 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 102570027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).