2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C20H28N3O3S+ — CID 8694160

IUPAC2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)C[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C20H27N3O3S/c1-16-13-19(17(2)21(16)3)20(24)14-22-9-11-23(12-10-22)27(25,26)15-18-7-5-4-6-8-18/h4-8,13H,9-12,14-15H2,1-3H3/p+1
InChIKeyYUBXTUAFAQGSCA-UHFFFAOYSA-O
MW390.53 g/mol
LogP0.56
Rot. Bonds6

About 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 8694160) has the molecular formula C20H28N3O3S+ and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID8694160
Molecular FormulaC20H28N3O3S+
Molecular Weight390.53 g/mol
Exact Mass390.18
IUPAC Name2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)C[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C20H27N3O3S/c1-16-13-19(17(2)21(16)3)20(24)14-22-9-11-23(12-10-22)27(25,26)15-18-7-5-4-6-8-18/h4-8,13H,9-12,14-15H2,1-3H3/p+1
InChIKeyYUBXTUAFAQGSCA-UHFFFAOYSA-O
XLogP0.56
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692264
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8692492
2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8694219
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9443438
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2452365
2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8694229
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8694098
2-[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658728
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917367
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443333
ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 9431060
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693567

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 8694160) is 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)C[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)n1C.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is YUBXTUAFAQGSCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O3S/c1-16-13-19(17(2)21(16)3)20(24)14-22-9-11-23(12-10-22)27(25,26)15-18-7-5-4-6-8-18/h4-8,13H,9-12,14-15H2,1-3H3/p+1.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 390.53 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8694160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).