3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole

C20H22FNO4S2 — CID 134854387

IUPAC3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole
SMILESCCCC1C(S(=O)(=O)c2ccccc2)=C(F)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22FNO4S2/c1-3-7-19-20(27(23,24)16-8-5-4-6-9-16)18(21)14-22(19)28(25,26)17-12-10-15(2)11-13-17/h4-6,8-13,19H,3,7,14H2,1-2H3
InChIKeyMPXGXOMKVYYYJR-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.82
Rot. Bonds6

About 3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole

3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole (PubChem CID 134854387) has the molecular formula C20H22FNO4S2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole
PubChem CID134854387
Molecular FormulaC20H22FNO4S2
Molecular Weight423.53 g/mol
Exact Mass423.10
IUPAC Name3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole
SMILESCCCC1C(S(=O)(=O)c2ccccc2)=C(F)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22FNO4S2/c1-3-7-19-20(27(23,24)16-8-5-4-6-9-16)18(21)14-22(19)28(25,26)17-12-10-15(2)11-13-17/h4-6,8-13,19H,3,7,14H2,1-2H3
InChIKeyMPXGXOMKVYYYJR-UHFFFAOYSA-N
XLogP3.82
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
1-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 135021506
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane
CID 102081459
[(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate
CID 67771787
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine
CID 10500564
(1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline
CID 71601717
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101216850
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole?
The IUPAC name of 3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole (CID 134854387) is 3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole.
What is the SMILES notation for 3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole?
The canonical SMILES for 3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole is CCCC1C(S(=O)(=O)c2ccccc2)=C(F)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole?
The InChIKey is MPXGXOMKVYYYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S2/c1-3-7-19-20(27(23,24)16-8-5-4-6-9-16)18(21)14-22(19)28(25,26)17-12-10-15(2)11-13-17/h4-6,8-13,19H,3,7,14H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole?
3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole has a molecular weight of 423.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole is sourced from PubChem (CID 134854387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).