2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C25H27F2N3O3S — CID 110659560

IUPAC2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)CC1
InChIInChI=1S/C25H27F2N3O3S/c1-17-14-21(27)6-9-25(17)34(32,33)29-12-10-28(11-13-29)16-24(31)23-15-18(2)30(19(23)3)22-7-4-20(26)5-8-22/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyDEACIICXSXJMIO-UHFFFAOYSA-N
MW487.57 g/mol
LogP3.87
Rot. Bonds6

About 2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 110659560) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID110659560
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)CC1
InChIInChI=1S/C25H27F2N3O3S/c1-17-14-21(27)6-9-25(17)34(32,33)29-12-10-28(11-13-29)16-24(31)23-15-18(2)30(19(23)3)22-7-4-20(26)5-8-22/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyDEACIICXSXJMIO-UHFFFAOYSA-N
XLogP3.87
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659500
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 45017241
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659466
2-[4-(4-bromobenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659493
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31994099
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8688221
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659007
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2407847
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659436
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 5067339
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110659521
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 110659560) is 2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(F)ccc1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)CC1.
What is the InChIKey of 2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is DEACIICXSXJMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c1-17-14-21(27)6-9-25(17)34(32,33)29-12-10-28(11-13-29)16-24(31)23-15-18(2)30(19(23)3)22-7-4-20(26)5-8-22/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of 2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 487.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 110659560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).