(2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile

C23H23F3N2O2S — CID 102359470

IUPAC(2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(/C#N)c3ccccc3C)C(C)(CC(F)(F)F)C2)cc1
InChIInChI=1S/C23H23F3N2O2S/c1-16-8-10-18(11-9-16)31(29,30)28-13-21(22(3,15-28)14-23(24,25)26)20(12-27)19-7-5-4-6-17(19)2/h4-11H,13-15H2,1-3H3/b21-20+
InChIKeyXKMZVYLXWMQEJV-QZQOTICOSA-N
MW448.51 g/mol
LogP5.24
Rot. Bonds4

About (2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile

(2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile (PubChem CID 102359470) has the molecular formula C23H23F3N2O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is (2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name(2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile
PubChem CID102359470
Molecular FormulaC23H23F3N2O2S
Molecular Weight448.51 g/mol
Exact Mass448.14
IUPAC Name(2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(/C#N)c3ccccc3C)C(C)(CC(F)(F)F)C2)cc1
InChIInChI=1S/C23H23F3N2O2S/c1-16-8-10-18(11-9-16)31(29,30)28-13-21(22(3,15-28)14-23(24,25)26)20(12-27)19-7-5-4-6-17(19)2/h4-11H,13-15H2,1-3H3/b21-20+
InChIKeyXKMZVYLXWMQEJV-QZQOTICOSA-N
XLogP5.24
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
CID 139188616
(4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
CID 164676701
(3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416864
(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
CID 139092720
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
CID 177431926
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 20933690
(3R)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydropyridin-3-ol
CID 162414046
(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile?
The IUPAC name of (2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile (CID 102359470) is (2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile.
What is the SMILES notation for (2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile?
The canonical SMILES for (2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile is Cc1ccc(S(=O)(=O)N2C/C(=C(/C#N)c3ccccc3C)C(C)(CC(F)(F)F)C2)cc1.
What is the InChIKey of (2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile?
The InChIKey is XKMZVYLXWMQEJV-QZQOTICOSA-N. The full InChI is InChI=1S/C23H23F3N2O2S/c1-16-8-10-18(11-9-16)31(29,30)28-13-21(22(3,15-28)14-23(24,25)26)20(12-27)19-7-5-4-6-17(19)2/h4-11H,13-15H2,1-3H3/b21-20+.
What are the key properties of (2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile?
(2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile has a molecular weight of 448.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile is sourced from PubChem (CID 102359470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).