2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C22H28ClN3O3S — CID 45352547

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28ClN3O3S/c1-16-12-21(17(2)26(16)20-6-11-30(28,29)15-20)22(27)14-24-7-9-25(10-8-24)19-5-3-4-18(23)13-19/h3-5,12-13,20H,6-11,14-15H2,1-2H3
InChIKeyRFKIYYJILRKZKN-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.12
Rot. Bonds5

About 2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 45352547) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID45352547
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28ClN3O3S/c1-16-12-21(17(2)26(16)20-6-11-30(28,29)15-20)22(27)14-24-7-9-25(10-8-24)19-5-3-4-18(23)13-19/h3-5,12-13,20H,6-11,14-15H2,1-2H3
InChIKeyRFKIYYJILRKZKN-UHFFFAOYSA-N
XLogP3.12
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-chlorophenyl)piperazin-1-yl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 26569413
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595212
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444167
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444169
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26551442
2-[4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78829249
2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18094063
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18085169
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 110654229
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 18093885
1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
CID 78857290
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 30623286

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 45352547) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is RFKIYYJILRKZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-16-12-21(17(2)26(16)20-6-11-30(28,29)15-20)22(27)14-24-7-9-25(10-8-24)19-5-3-4-18(23)13-19/h3-5,12-13,20H,6-11,14-15H2,1-2H3.
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 450.00 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 45352547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).