2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

C20H27ClN3O3S+ — CID 8693852

IUPAC2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1C
InChIInChI=1S/C20H26ClN3O3S/c1-4-24-15(2)13-17(16(24)3)19(25)14-22-9-11-23(12-10-22)28(26,27)20-8-6-5-7-18(20)21/h5-8,13H,4,9-12,14H2,1-3H3/p+1
InChIKeyWGFGQAFHURVPDY-UHFFFAOYSA-O
MW424.97 g/mol
LogP1.55
Rot. Bonds6

About 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 8693852) has the molecular formula C20H27ClN3O3S+ and a molecular weight of 424.97 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID8693852
Molecular FormulaC20H27ClN3O3S+
Molecular Weight424.97 g/mol
Exact Mass424.15
IUPAC Name2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1C
InChIInChI=1S/C20H26ClN3O3S/c1-4-24-15(2)13-17(16(24)3)19(25)14-22-9-11-23(12-10-22)28(26,27)20-8-6-5-7-18(20)21/h5-8,13H,4,9-12,14H2,1-3H3/p+1
InChIKeyWGFGQAFHURVPDY-UHFFFAOYSA-O
XLogP1.55
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone with MolForge

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Related Compounds

1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8693910
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693841
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8692492
ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 9431060
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692264
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)acetamide
CID 9391477
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521123
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8694004
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8694160
1-[(2-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazin-1-ium
CID 9391389
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 9391502

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 8693852) is 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is CCn1c(C)cc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1C.
What is the InChIKey of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is WGFGQAFHURVPDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26ClN3O3S/c1-4-24-15(2)13-17(16(24)3)19(25)14-22-9-11-23(12-10-22)28(26,27)20-8-6-5-7-18(20)21/h5-8,13H,4,9-12,14H2,1-3H3/p+1.
What are the key properties of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 424.97 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8693852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).