(2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile

C21H21ClN2O2S — CID 71584227

IUPAC(2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)CC
InChIInChI=1S/C21H21ClN2O2S/c1-4-21(14-23)16(3)13-24(20(21)17-7-9-18(22)10-8-17)27(25,26)19-11-5-15(2)6-12-19/h5-12,20H,3-4,13H2,1-2H3/t20-,21-/m0/s1
InChIKeyZUKCNIFXIWFOJH-SFTDATJTSA-N
MW400.93 g/mol
LogP4.87
Rot. Bonds4

About (2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile

(2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile (PubChem CID 71584227) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is (2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
PubChem CID71584227
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name(2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)CC
InChIInChI=1S/C21H21ClN2O2S/c1-4-21(14-23)16(3)13-24(20(21)17-7-9-18(22)10-8-17)27(25,26)19-11-5-15(2)6-12-19/h5-12,20H,3-4,13H2,1-2H3/t20-,21-/m0/s1
InChIKeyZUKCNIFXIWFOJH-SFTDATJTSA-N
XLogP4.87
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile?
The IUPAC name of (2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile (CID 71584227) is (2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile is C=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)CC.
What is the InChIKey of (2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile?
The InChIKey is ZUKCNIFXIWFOJH-SFTDATJTSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-4-21(14-23)16(3)13-24(20(21)17-7-9-18(22)10-8-17)27(25,26)19-11-5-15(2)6-12-19/h5-12,20H,3-4,13H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile?
(2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile has a molecular weight of 400.93 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 71584227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).