diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate

C24H27NO6S — CID 15429885

IUPACdiethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H27NO6S/c1-5-30-22(26)24(23(27)31-6-2)18(4)16-25(21(24)19-10-8-7-9-11-19)32(28,29)20-14-12-17(3)13-15-20/h7-15,21H,4-6,16H2,1-3H3
InChIKeyRZFZJRXOOYHEFH-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.41
Rot. Bonds7

About diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate

diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate (PubChem CID 15429885) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
PubChem CID15429885
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Namediethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H27NO6S/c1-5-30-22(26)24(23(27)31-6-2)18(4)16-25(21(24)19-10-8-7-9-11-19)32(28,29)20-14-12-17(3)13-15-20/h7-15,21H,4-6,16H2,1-3H3
InChIKeyRZFZJRXOOYHEFH-UHFFFAOYSA-N
XLogP3.41
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
CID 101221269
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2,3-diphenylpyrrolidine
CID 131848674
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 10817369
(2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
CID 134947328
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 162412511
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876
(2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
CID 71584227

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate (CID 15429885) is diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate is C=C1CN(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate?
The InChIKey is RZFZJRXOOYHEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-5-30-22(26)24(23(27)31-6-2)18(4)16-25(21(24)19-10-8-7-9-11-19)32(28,29)20-14-12-17(3)13-15-20/h7-15,21H,4-6,16H2,1-3H3.
What are the key properties of diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate?
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate has a molecular weight of 457.55 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 15429885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).