1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

C21H28N3O4S+ — CID 8742646

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C
InChIInChI=1S/C21H27N3O4S/c1-14-5-7-18(8-6-14)29(27,28)24-11-9-23(10-12-24)13-19(26)21-15(2)20(17(4)25)16(3)22-21/h5-8,22H,9-13H2,1-4H3/p+1
InChIKeyVUAPRPUJIPCYFV-UHFFFAOYSA-O
MW418.54 g/mol
LogP0.91
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (PubChem CID 8742646) has the molecular formula C21H28N3O4S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
PubChem CID8742646
Molecular FormulaC21H28N3O4S+
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C
InChIInChI=1S/C21H27N3O4S/c1-14-5-7-18(8-6-14)29(27,28)24-11-9-23(10-12-24)13-19(26)21-15(2)20(17(4)25)16(3)22-21/h5-8,22H,9-13H2,1-4H3/p+1
InChIKeyVUAPRPUJIPCYFV-UHFFFAOYSA-O
XLogP0.91
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8541900
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 9256969
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2699796
methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8591526
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4033289
1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 38664143
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8592234
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
N-cyclohexyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7910326
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692054

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (CID 8742646) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The InChIKey is VUAPRPUJIPCYFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O4S/c1-14-5-7-18(8-6-14)29(27,28)24-11-9-23(10-12-24)13-19(26)21-15(2)20(17(4)25)16(3)22-21/h5-8,22H,9-13H2,1-4H3/p+1.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone has a molecular weight of 418.54 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8742646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).