ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate

C25H29F2NO4S — CID 122205295

IUPACethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(/C)c1ccccc1
InChIInChI=1S/C25H29F2NO4S/c1-5-32-23(29)25(26,27)16-24(4)17-28(33(30,31)21-13-11-18(2)12-14-21)15-22(24)19(3)20-9-7-6-8-10-20/h6-14H,5,15-17H2,1-4H3/b22-19+
InChIKeyNNFXAULYKHJLDQ-ZBJSNUHESA-N
MW477.57 g/mol
LogP5.07
Rot. Bonds7

About ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate

ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate (PubChem CID 122205295) has the molecular formula C25H29F2NO4S and a molecular weight of 477.57 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate
PubChem CID122205295
Molecular FormulaC25H29F2NO4S
Molecular Weight477.57 g/mol
Exact Mass477.18
IUPAC Nameethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(/C)c1ccccc1
InChIInChI=1S/C25H29F2NO4S/c1-5-32-23(29)25(26,27)16-24(4)17-28(33(30,31)21-13-11-18(2)12-14-21)15-22(24)19(3)20-9-7-6-8-10-20/h6-14H,5,15-17H2,1-4H3/b22-19+
InChIKeyNNFXAULYKHJLDQ-ZBJSNUHESA-N
XLogP5.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate
CID 134951860
ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
CID 139188616
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 162408757
ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
CID 162409765
ethyl 2,2-difluoro-3-[(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate;ethyl 2,2-difluoro-3-[(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 168305060
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 177849965
ethyl 2,2-difluoro-3-[(3S,4S)-4-(4-iodobut-1-ynyl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 177849967
N-(3-fluoro-1-oxo-2-oxaspiro[5.5]undecan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 177851415
N-[(3-fluoro-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 177851416
3-Ethyl-3-fluoro-8-(4-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 177851436
N-[[(2S)-4,4-difluoro-5-oxooxolan-2-yl]methyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177856614
Ethyl 5-{N-[(4-fluorophenyl)methyl]4-tert-butylbenzenesulfonamido}pentanoate
CID 4185009

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate (CID 122205295) is ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate is CCOC(=O)C(F)(F)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(/C)c1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate?
The InChIKey is NNFXAULYKHJLDQ-ZBJSNUHESA-N. The full InChI is InChI=1S/C25H29F2NO4S/c1-5-32-23(29)25(26,27)16-24(4)17-28(33(30,31)21-13-11-18(2)12-14-21)15-22(24)19(3)20-9-7-6-8-10-20/h6-14H,5,15-17H2,1-4H3/b22-19+.
What are the key properties of ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate?
ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate has a molecular weight of 477.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate is sourced from PubChem (CID 122205295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).