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

C19H19F3INO2S2 — CID 135027459

IUPAC(3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3cccs3)[C@@](C)(CC(F)(F)F)C2)cc1
InChIInChI=1S/C19H19F3INO2S2/c1-13-5-7-14(8-6-13)28(25,26)24-10-15(17(23)16-4-3-9-27-16)18(2,12-24)11-19(20,21)22/h3-9H,10-12H2,1-2H3/b17-15+/t18-/m0/s1
InChIKeyBDKWNCQQAVZCBD-ODECOBMASA-N
MW541.40 g/mol
LogP5.87
Rot. Bonds4

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

(3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine (PubChem CID 135027459) has the molecular formula C19H19F3INO2S2 and a molecular weight of 541.40 g/mol. Its IUPAC name is (3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
PubChem CID135027459
Molecular FormulaC19H19F3INO2S2
Molecular Weight541.40 g/mol
Exact Mass540.99
IUPAC Name(3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3cccs3)[C@@](C)(CC(F)(F)F)C2)cc1
InChIInChI=1S/C19H19F3INO2S2/c1-13-5-7-14(8-6-13)28(25,26)24-10-15(17(23)16-4-3-9-27-16)18(2,12-24)11-19(20,21)22/h3-9H,10-12H2,1-2H3/b17-15+/t18-/m0/s1
InChIKeyBDKWNCQQAVZCBD-ODECOBMASA-N
XLogP5.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
CID 135027457
4-Fluoro-1-(4-methylphenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperidine
CID 177855978
N-(1,1-dioxothiolan-3-yl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 17409061
N-propyl-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 49716911
N-cyclopropyl-N-(2-(thiophen-2-yl)ethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 71781444
(4E)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-(thiophen-2-ylmethylidene)pyrrolidine
CID 141502908
2-(Thiophen-2-yl)-1-tosylpyrrolidine
CID 21706705
4-(Thiophen-2-yl)-1-tosylpiperidine
CID 90522179
(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(thiophen-2-ylmethylidene)pyrrolidine
CID 134949063
1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole
CID 134957894
(4S)-3-methylidene-1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine
CID 138980807
(3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416718

Frequently Asked Questions

What is the IUPAC name of (3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
The IUPAC name of (3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine (CID 135027459) is (3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine.
What is the SMILES notation for (3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
The canonical SMILES for (3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3cccs3)[C@@](C)(CC(F)(F)F)C2)cc1.
What is the InChIKey of (3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
The InChIKey is BDKWNCQQAVZCBD-ODECOBMASA-N. The full InChI is InChI=1S/C19H19F3INO2S2/c1-13-5-7-14(8-6-13)28(25,26)24-10-15(17(23)16-4-3-9-27-16)18(2,12-24)11-19(20,21)22/h3-9H,10-12H2,1-2H3/b17-15+/t18-/m0/s1.
What are the key properties of (3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine?
(3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine has a molecular weight of 541.40 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine is sourced from PubChem (CID 135027459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).