1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone

C20H33N3O3S — CID 110659279

IUPAC1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(CC(=O)c2cc(C)n(C3CCCC3)c2C)CC1
InChIInChI=1S/C20H33N3O3S/c1-4-13-27(25,26)22-11-9-21(10-12-22)15-20(24)19-14-16(2)23(17(19)3)18-7-5-6-8-18/h14,18H,4-13,15H2,1-3H3
InChIKeyXJESEMMAPPALPT-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.76
Rot. Bonds7

About 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone

1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone (PubChem CID 110659279) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
PubChem CID110659279
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(CC(=O)c2cc(C)n(C3CCCC3)c2C)CC1
InChIInChI=1S/C20H33N3O3S/c1-4-13-27(25,26)22-11-9-21(10-12-22)15-20(24)19-14-16(2)23(17(19)3)18-7-5-6-8-18/h14,18H,4-13,15H2,1-3H3
InChIKeyXJESEMMAPPALPT-UHFFFAOYSA-N
XLogP2.76
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110659186
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659286
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 110659307
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110659160
4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 110659262
1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110659195
4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110659261
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659139
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659331
N-[5-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110659337
2-(4-benzoylpiperazin-1-yl)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659197
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659156

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone (CID 110659279) is 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone is CCCS(=O)(=O)N1CCN(CC(=O)c2cc(C)n(C3CCCC3)c2C)CC1.
What is the InChIKey of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is XJESEMMAPPALPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-4-13-27(25,26)22-11-9-21(10-12-22)15-20(24)19-14-16(2)23(17(19)3)18-7-5-6-8-18/h14,18H,4-13,15H2,1-3H3.
What are the key properties of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone?
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 395.57 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110659279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).