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

C20H18FNO4S — CID 124745064

IUPACethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18FNO4S/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
InChIKeyDGFJPNMCYIRXDB-QWFCFKBJSA-N
MW387.43 g/mol
LogP3.15
Rot. Bonds5

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

ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 124745064) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID124745064
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Nameethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18FNO4S/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
InChIKeyDGFJPNMCYIRXDB-QWFCFKBJSA-N
XLogP3.15
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124746934
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
[(1R,2R,3R)-1-(ethoxymethyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124745789
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124857208
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 124857309
(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124746294
1-(hydroxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570046

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (CID 124745064) is ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is DGFJPNMCYIRXDB-QWFCFKBJSA-N. The full InChI is InChI=1S/C20H18FNO4S/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)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 3.15, 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)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 124745064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).