4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine

C24H20F10INO2S — CID 164682406

IUPAC4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(=C(I)c3ccc(F)cc3)C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)cc1
InChIInChI=1S/C24H20F10INO2S/c1-14-3-9-17(10-4-14)39(37,38)36-11-18(19(35)15-5-7-16(25)8-6-15)20(2,13-36)12-21(26,27)22(28,29)23(30,31)24(32,33)34/h3-10H,11-13H2,1-2H3
InChIKeyCRWUITOIXRJRSC-UHFFFAOYSA-N
MW703.38 g/mol
LogP7.85
Rot. Bonds7

About 4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine

4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine (PubChem CID 164682406) has the molecular formula C24H20F10INO2S and a molecular weight of 703.38 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine.

Molecular Properties

Compound Name4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine
PubChem CID164682406
Molecular FormulaC24H20F10INO2S
Molecular Weight703.38 g/mol
Exact Mass703.01
IUPAC Name4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(=C(I)c3ccc(F)cc3)C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)cc1
InChIInChI=1S/C24H20F10INO2S/c1-14-3-9-17(10-4-14)39(37,38)36-11-18(19(35)15-5-7-16(25)8-6-15)20(2,13-36)12-21(26,27)22(28,29)23(30,31)24(32,33)34/h3-10H,11-13H2,1-2H3
InChIKeyCRWUITOIXRJRSC-UHFFFAOYSA-N
XLogP7.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.38
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(E)-1-(4-tert-butylphenylsulfonyl)-5-phenyl-2,3,4,7-tetrahydro-1H-azepine
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(2S)-2-(4-Fluorophenyl)-1-(4-methylbenzene-1-sulfonyl)pyrrolidine
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4-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyridine
CID 858337
4-(2,4-Difluorophenethyl)-1-(4-fluorophenylsulfonyl)-1,2,3,6-tetrahydropyridine
CID 44411929
1-((2-Fluorophenyl)sulfonyl)-3-phenylpyrrolidine
CID 51055361
2-(4-Fluorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375222
3-[(4-Fluorophenyl)methyl]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
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(4Z)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
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3-Fluoro-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine?
The IUPAC name of 4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine (CID 164682406) is 4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine.
What is the SMILES notation for 4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine?
The canonical SMILES for 4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2CC(=C(I)c3ccc(F)cc3)C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine?
The InChIKey is CRWUITOIXRJRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F10INO2S/c1-14-3-9-17(10-4-14)39(37,38)36-11-18(19(35)15-5-7-16(25)8-6-15)20(2,13-36)12-21(26,27)22(28,29)23(30,31)24(32,33)34/h3-10H,11-13H2,1-2H3.
What are the key properties of 4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine?
4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine has a molecular weight of 703.38 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrolidine is sourced from PubChem (CID 164682406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).