(2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide

C31H26Cl2N2O3S — CID 24767353

IUPAC(2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/C(=O)N(c3ccccc3)c3ccccc3)CC2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C31H26Cl2N2O3S/c1-22-12-15-27(16-13-22)39(37,38)34-21-23(18-30(34)28-17-14-24(32)20-29(28)33)19-31(36)35(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-17,19-20,30H,18,21H2,1H3/b23-19+
InChIKeyVSHPLVXBWNHNNZ-FCDQGJHFSA-N
MW577.53 g/mol
LogP7.73
Rot. Bonds6

About (2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide

(2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide (PubChem CID 24767353) has the molecular formula C31H26Cl2N2O3S and a molecular weight of 577.53 g/mol. Its IUPAC name is (2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide.

Molecular Properties

Compound Name(2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide
PubChem CID24767353
Molecular FormulaC31H26Cl2N2O3S
Molecular Weight577.53 g/mol
Exact Mass576.10
IUPAC Name(2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/C(=O)N(c3ccccc3)c3ccccc3)CC2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C31H26Cl2N2O3S/c1-22-12-15-27(16-13-22)39(37,38)34-21-23(18-30(34)28-17-14-24(32)20-29(28)33)19-31(36)35(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-17,19-20,30H,18,21H2,1H3/b23-19+
InChIKeyVSHPLVXBWNHNNZ-FCDQGJHFSA-N
XLogP7.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.53
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide
CID 24767355
2-(2-chlorophenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 86167152
(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
2-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 132554336
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-methyl-N-phenylacetamide
CID 100793374
(E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide
CID 19211796
2-(2,4-dichlorophenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 23945588
2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656355
1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
CID 102590772
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide?
The IUPAC name of (2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide (CID 24767353) is (2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide.
What is the SMILES notation for (2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide?
The canonical SMILES for (2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide is Cc1ccc(S(=O)(=O)N2C/C(=C/C(=O)N(c3ccccc3)c3ccccc3)CC2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide?
The InChIKey is VSHPLVXBWNHNNZ-FCDQGJHFSA-N. The full InChI is InChI=1S/C31H26Cl2N2O3S/c1-22-12-15-27(16-13-22)39(37,38)34-21-23(18-30(34)28-17-14-24(32)20-29(28)33)19-31(36)35(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-17,19-20,30H,18,21H2,1H3/b23-19+.
What are the key properties of (2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide?
(2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide has a molecular weight of 577.53 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide is sourced from PubChem (CID 24767353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).