1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C21H28FN3O3S — CID 8688221

IUPAC1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C21H28FN3O3S/c1-4-9-25-16(2)14-20(17(25)3)21(26)15-23-10-12-24(13-11-23)29(27,28)19-7-5-18(22)6-8-19/h5-8,14H,4,9-13,15H2,1-3H3
InChIKeyKOECJVDFSHLLIU-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.84
Rot. Bonds7

About 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 8688221) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID8688221
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C21H28FN3O3S/c1-4-9-25-16(2)14-20(17(25)3)21(26)15-23-10-12-24(13-11-23)29(27,28)19-7-5-18(22)6-8-19/h5-8,14H,4,9-13,15H2,1-3H3
InChIKeyKOECJVDFSHLLIU-UHFFFAOYSA-N
XLogP2.84
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 26575757
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5203768
1-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366812
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659139
2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692265
2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659560
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659052
5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
CID 134083283
1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-thiomorpholin-4-ylsulfonylpyridin-2-one
CID 122508197
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659466

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 8688221) is 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is CCCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is KOECJVDFSHLLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-4-9-25-16(2)14-20(17(25)3)21(26)15-23-10-12-24(13-11-23)29(27,28)19-7-5-18(22)6-8-19/h5-8,14H,4,9-13,15H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 421.54 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 8688221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).