ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate

C23H24F2INO4S — CID 162408757

IUPACethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1ccccc1
InChIInChI=1S/C23H24F2INO4S/c1-3-31-22(28)23(24,25)13-18-14-27(32(29,30)19-11-9-16(2)10-12-19)15-20(18)21(26)17-7-5-4-6-8-17/h4-12,18H,3,13-15H2,1-2H3/b21-20+
InChIKeyORQVJBRBRSDIJK-QZQOTICOSA-N
MW575.42 g/mol
LogP5.05
Rot. Bonds7

About ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate

ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate (PubChem CID 162408757) has the molecular formula C23H24F2INO4S and a molecular weight of 575.42 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
PubChem CID162408757
Molecular FormulaC23H24F2INO4S
Molecular Weight575.42 g/mol
Exact Mass575.04
IUPAC Nameethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1ccccc1
InChIInChI=1S/C23H24F2INO4S/c1-3-31-22(28)23(24,25)13-18-14-27(32(29,30)19-11-9-16(2)10-12-19)15-20(18)21(26)17-7-5-4-6-8-17/h4-12,18H,3,13-15H2,1-2H3/b21-20+
InChIKeyORQVJBRBRSDIJK-QZQOTICOSA-N
XLogP5.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134949133
methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate
CID 134951860
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-[(3R,4Z)-4-[(2-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 168305057
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
Ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
CID 4185012
Ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3457380
ethyl (3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 51427781
7-{[4-(Trifluoromethyl)phenyl]sulfonyl}-2-oxa-7-azaspiro[4.5]decan-1-one
CID 54591622
trans-4-{[Methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-methyl}-cyclohexane-carboxylic acid methyl ester
CID 69283811

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate (CID 162408757) is ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate is CCOC(=O)C(F)(F)CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate?
The InChIKey is ORQVJBRBRSDIJK-QZQOTICOSA-N. The full InChI is InChI=1S/C23H24F2INO4S/c1-3-31-22(28)23(24,25)13-18-14-27(32(29,30)19-11-9-16(2)10-12-19)15-20(18)21(26)17-7-5-4-6-8-17/h4-12,18H,3,13-15H2,1-2H3/b21-20+.
What are the key properties of ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate?
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate has a molecular weight of 575.42 g/mol, XLogP of 5.05, 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)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate is sourced from PubChem (CID 162408757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).