4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole

C17H14Cl2FNO2S — CID 134956730

IUPAC4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2C(Cl)=C(Cl)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14Cl2FNO2S/c1-11-2-8-14(9-3-11)24(22,23)21-16(10-15(18)17(21)19)12-4-6-13(20)7-5-12/h2-9,16H,10H2,1H3
InChIKeyUZZSFSKPOQRCNG-UHFFFAOYSA-N
MW386.28 g/mol
LogP4.92
Rot. Bonds3

About 4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole

4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole (PubChem CID 134956730) has the molecular formula C17H14Cl2FNO2S and a molecular weight of 386.28 g/mol. Its IUPAC name is 4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
PubChem CID134956730
Molecular FormulaC17H14Cl2FNO2S
Molecular Weight386.28 g/mol
Exact Mass385.01
IUPAC Name4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2C(Cl)=C(Cl)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14Cl2FNO2S/c1-11-2-8-14(9-3-11)24(22,23)21-16(10-15(18)17(21)19)12-4-6-13(20)7-5-12/h2-9,16H,10H2,1H3
InChIKeyUZZSFSKPOQRCNG-UHFFFAOYSA-N
XLogP4.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The IUPAC name of 4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole (CID 134956730) is 4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole.
What is the SMILES notation for 4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The canonical SMILES for 4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole is Cc1ccc(S(=O)(=O)N2C(Cl)=C(Cl)CC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The InChIKey is UZZSFSKPOQRCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FNO2S/c1-11-2-8-14(9-3-11)24(22,23)21-16(10-15(18)17(21)19)12-4-6-13(20)7-5-12/h2-9,16H,10H2,1H3.
What are the key properties of 4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole has a molecular weight of 386.28 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole is sourced from PubChem (CID 134956730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).