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

C22H24N2O3S — CID 134947328

IUPAC(2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(OC)cc2)[C@]1(C#N)CC
InChIInChI=1S/C22H24N2O3S/c1-5-22(15-23)17(3)14-24(21(22)18-8-10-19(27-4)11-9-18)28(25,26)20-12-6-16(2)7-13-20/h6-13,21H,3,5,14H2,1-2,4H3/t21-,22-/m0/s1
InChIKeyFNONASQWRGEGFD-VXKWHMMOSA-N
MW396.51 g/mol
LogP4.23
Rot. Bonds5

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

(2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile (PubChem CID 134947328) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
PubChem CID134947328
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(OC)cc2)[C@]1(C#N)CC
InChIInChI=1S/C22H24N2O3S/c1-5-22(15-23)17(3)14-24(21(22)18-8-10-19(27-4)11-9-18)28(25,26)20-12-6-16(2)7-13-20/h6-13,21H,3,5,14H2,1-2,4H3/t21-,22-/m0/s1
InChIKeyFNONASQWRGEGFD-VXKWHMMOSA-N
XLogP4.23
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
CID 71584227
2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 2858670
(2S,3R)-2-ethenyl-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidine
CID 102255866
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
2-chloro-1-[(2S)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 7355204
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
(2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 139091569
1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethanone
CID 3368590
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
1-[(2R,5R)-2-(4-methoxyphenyl)-5-methyl-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]propan-1-one
CID 29057081
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile?
The IUPAC name of (2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile (CID 134947328) is (2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile is C=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(OC)cc2)[C@]1(C#N)CC.
What is the InChIKey of (2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile?
The InChIKey is FNONASQWRGEGFD-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-5-22(15-23)17(3)14-24(21(22)18-8-10-19(27-4)11-9-18)28(25,26)20-12-6-16(2)7-13-20/h6-13,21H,3,5,14H2,1-2,4H3/t21-,22-/m0/s1.
What are the key properties of (2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile?
(2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile has a molecular weight of 396.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 134947328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).