1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole

C18H19NO2S2 — CID 134957894

IUPAC1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2CC=CC2C/C=C/c2cccs2)cc1
InChIInChI=1S/C18H19NO2S2/c1-15-9-11-18(12-10-15)23(20,21)19-13-3-6-16(19)5-2-7-17-8-4-14-22-17/h2-4,6-12,14,16H,5,13H2,1H3/b7-2+
InChIKeyAMMINQZNCVEYJO-FARCUNLSSA-N
MW345.49 g/mol
LogP4.09
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole

1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole (PubChem CID 134957894) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole
PubChem CID134957894
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC Name1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2CC=CC2C/C=C/c2cccs2)cc1
InChIInChI=1S/C18H19NO2S2/c1-15-9-11-18(12-10-15)23(20,21)19-13-3-6-16(19)5-2-7-17-8-4-14-22-17/h2-4,6-12,14,16H,5,13H2,1H3/b7-2+
InChIKeyAMMINQZNCVEYJO-FARCUNLSSA-N
XLogP4.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole (CID 134957894) is 1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole is Cc1ccc(S(=O)(=O)N2CC=CC2C/C=C/c2cccs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole?
The InChIKey is AMMINQZNCVEYJO-FARCUNLSSA-N. The full InChI is InChI=1S/C18H19NO2S2/c1-15-9-11-18(12-10-15)23(20,21)19-13-3-6-16(19)5-2-7-17-8-4-14-22-17/h2-4,6-12,14,16H,5,13H2,1H3/b7-2+.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole?
1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole has a molecular weight of 345.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-[(E)-3-thiophen-2-ylprop-2-enyl]-2,5-dihydropyrrole is sourced from PubChem (CID 134957894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).