(2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide

C33H30N2O3S — CID 24767355

IUPAC(2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/C(=O)N(c3ccccc3)c3ccccc3)CC2/C=C/c2ccccc2)cc1
InChIInChI=1S/C33H30N2O3S/c1-26-17-21-32(22-18-26)39(37,38)34-25-28(23-31(34)20-19-27-11-5-2-6-12-27)24-33(36)35(29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-22,24,31H,23,25H2,1H3/b20-19+,28-24+
InChIKeyQHTPUGMDMHWLCZ-FWNWJKCPSA-N
MW534.68 g/mol
LogP6.76
Rot. Bonds7

About (2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide

(2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide (PubChem CID 24767355) has the molecular formula C33H30N2O3S and a molecular weight of 534.68 g/mol. Its IUPAC name is (2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide.

Molecular Properties

Compound Name(2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide
PubChem CID24767355
Molecular FormulaC33H30N2O3S
Molecular Weight534.68 g/mol
Exact Mass534.20
IUPAC Name(2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/C(=O)N(c3ccccc3)c3ccccc3)CC2/C=C/c2ccccc2)cc1
InChIInChI=1S/C33H30N2O3S/c1-26-17-21-32(22-18-26)39(37,38)34-25-28(23-31(34)20-19-27-11-5-2-6-12-27)24-33(36)35(29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-22,24,31H,23,25H2,1H3/b20-19+,28-24+
InChIKeyQHTPUGMDMHWLCZ-FWNWJKCPSA-N
XLogP6.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 56.76
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-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide
CID 24767353
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133
(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 170172684
9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
CID 165177345
(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
CID 51033124
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
CID 134926258
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane
CID 165177342
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
CID 16731482
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469231

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide?
The IUPAC name of (2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide (CID 24767355) is (2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide.
What is the SMILES notation for (2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide?
The canonical SMILES for (2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide is Cc1ccc(S(=O)(=O)N2C/C(=C/C(=O)N(c3ccccc3)c3ccccc3)CC2/C=C/c2ccccc2)cc1.
What is the InChIKey of (2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide?
The InChIKey is QHTPUGMDMHWLCZ-FWNWJKCPSA-N. The full InChI is InChI=1S/C33H30N2O3S/c1-26-17-21-32(22-18-26)39(37,38)34-25-28(23-31(34)20-19-27-11-5-2-6-12-27)24-33(36)35(29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-22,24,31H,23,25H2,1H3/b20-19+,28-24+.
What are the key properties of (2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide?
(2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide has a molecular weight of 534.68 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide is sourced from PubChem (CID 24767355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).