(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine

C21H21F3INO2S — CID 135027457

IUPAC(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccccc3)[C@@](C)(CC(F)(F)F)C2)cc1
InChIInChI=1S/C21H21F3INO2S/c1-15-8-10-17(11-9-15)29(27,28)26-12-18(19(25)16-6-4-3-5-7-16)20(2,14-26)13-21(22,23)24/h3-11H,12-14H2,1-2H3/b19-18+/t20-/m0/s1
InChIKeyRHXPANQEMGCLSS-PKTISDMASA-N
MW535.37 g/mol
LogP5.80
Rot. Bonds4

About (3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine

(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine (PubChem CID 135027457) has the molecular formula C21H21F3INO2S and a molecular weight of 535.37 g/mol. Its IUPAC name is (3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
PubChem CID135027457
Molecular FormulaC21H21F3INO2S
Molecular Weight535.37 g/mol
Exact Mass535.03
IUPAC Name(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccccc3)[C@@](C)(CC(F)(F)F)C2)cc1
InChIInChI=1S/C21H21F3INO2S/c1-15-8-10-17(11-9-15)29(27,28)26-12-18(19(25)16-6-4-3-5-7-16)20(2,14-26)13-21(22,23)24/h3-11H,12-14H2,1-2H3/b19-18+/t20-/m0/s1
InChIKeyRHXPANQEMGCLSS-PKTISDMASA-N
XLogP5.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.37
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-1-tosylpyrrolidine
CID 17950211
(E)-1-(4-ethylphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193006
(E)-4-phenyl-1-tosyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193007
(E)-1-(4-tert-butylphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193008
(E)-5-phenyl-1-tosyl-2,3,4,7-tetrahydro-1H-azepine
CID 25193145
(E)-1-(4-tert-butylphenylsulfonyl)-5-phenyl-2,3,4,7-tetrahydro-1H-azepine
CID 25193146
(2S)-2-(4-Fluorophenyl)-1-(4-methylbenzene-1-sulfonyl)pyrrolidine
CID 32681978
N-benzyl-N-methyl-4-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 59826001
1-(Biphenyl-4-ylsulfonyl)pyrrolidine
CID 894353
4-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyridine
CID 858337
1-[(4-Methylphenyl)sulfonyl]-3-(trifluoromethyl)piperidine
CID 2929930
3-Fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 89797961

Frequently Asked Questions

What is the IUPAC name of (3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
The IUPAC name of (3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine (CID 135027457) is (3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine.
What is the SMILES notation for (3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
The canonical SMILES for (3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccccc3)[C@@](C)(CC(F)(F)F)C2)cc1.
What is the InChIKey of (3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
The InChIKey is RHXPANQEMGCLSS-PKTISDMASA-N. The full InChI is InChI=1S/C21H21F3INO2S/c1-15-8-10-17(11-9-15)29(27,28)26-12-18(19(25)16-6-4-3-5-7-16)20(2,14-26)13-21(22,23)24/h3-11H,12-14H2,1-2H3/b19-18+/t20-/m0/s1.
What are the key properties of (3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine has a molecular weight of 535.37 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine is sourced from PubChem (CID 135027457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).