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

C20H18ClNO4S — CID 124748065

IUPACethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18ClNO4S/c1-3-26-19(23)20(12-22)17(14-6-8-15(21)9-7-14)18(20)27(24,25)16-10-4-13(2)5-11-16/h4-11,17-18H,3H2,1-2H3/t17-,18-,20-/m1/s1
InChIKeyVSDZXQBEYDMYRZ-QWFCFKBJSA-N
MW403.89 g/mol
LogP3.66
Rot. Bonds5

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

ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 124748065) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID124748065
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Nameethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18ClNO4S/c1-3-26-19(23)20(12-22)17(14-6-8-15(21)9-7-14)18(20)27(24,25)16-10-4-13(2)5-11-16/h4-11,17-18H,3H2,1-2H3/t17-,18-,20-/m1/s1
InChIKeyVSDZXQBEYDMYRZ-QWFCFKBJSA-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

Analyze ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124745064
ethyl (1R,2R,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 124745387
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 102570369
(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748506
1-amino-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570302
ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124746934
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570186
ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569729
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 124857341

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (CID 124748065) is ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is VSDZXQBEYDMYRZ-QWFCFKBJSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-3-26-19(23)20(12-22)17(14-6-8-15(21)9-7-14)18(20)27(24,25)16-10-4-13(2)5-11-16/h4-11,17-18H,3H2,1-2H3/t17-,18-,20-/m1/s1.
What are the key properties of ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
ethyl (1R,2S,3R)-2-(4-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 (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 124748065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).