(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone

C24H30FN3O5S2 — CID 59793525

IUPAC(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)c1
InChIInChI=1S/C24H30FN3O5S2/c1-3-35(32,33)19-7-8-22(26-10-4-5-11-26)20(16-19)24(29)28-14-12-27(13-15-28)23-9-6-18(17-21(23)25)34(2,30)31/h6-9,16-17H,3-5,10-15H2,1-2H3
InChIKeyWSOLSPYLSUOEIH-UHFFFAOYSA-N
MW523.65 g/mol
LogP2.59
Rot. Bonds6

About (5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone

(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone (PubChem CID 59793525) has the molecular formula C24H30FN3O5S2 and a molecular weight of 523.65 g/mol. Its IUPAC name is (5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
PubChem CID59793525
Molecular FormulaC24H30FN3O5S2
Molecular Weight523.65 g/mol
Exact Mass523.16
IUPAC Name(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)c1
InChIInChI=1S/C24H30FN3O5S2/c1-3-35(32,33)19-7-8-22(26-10-4-5-11-26)20(16-19)24(29)28-14-12-27(13-15-28)23-9-6-18(17-21(23)25)34(2,30)31/h6-9,16-17H,3-5,10-15H2,1-2H3
InChIKeyWSOLSPYLSUOEIH-UHFFFAOYSA-N
XLogP2.59
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 143289185
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 145473250
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 11649168
(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone
CID 4545352
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987
2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11671119
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
[4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone
CID 69292805
1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 68839627

Frequently Asked Questions

What is the IUPAC name of (5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone (CID 59793525) is (5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone is CCS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)c1.
What is the InChIKey of (5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The InChIKey is WSOLSPYLSUOEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O5S2/c1-3-35(32,33)19-7-8-22(26-10-4-5-11-26)20(16-19)24(29)28-14-12-27(13-15-28)23-9-6-18(17-21(23)25)34(2,30)31/h6-9,16-17H,3-5,10-15H2,1-2H3.
What are the key properties of (5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone has a molecular weight of 523.65 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59793525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).