2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

C21H30N3O3S+ — CID 8692492

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)n1C(C)C
InChIInChI=1S/C21H29N3O3S/c1-16(2)24-17(3)14-20(18(24)4)21(25)15-22-10-12-23(13-11-22)28(26,27)19-8-6-5-7-9-19/h5-9,14,16H,10-13,15H2,1-4H3/p+1
InChIKeyQLIJJQDJQBDKHC-UHFFFAOYSA-O
MW404.56 g/mol
LogP1.46
Rot. Bonds6

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (PubChem CID 8692492) has the molecular formula C21H30N3O3S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
PubChem CID8692492
Molecular FormulaC21H30N3O3S+
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)n1C(C)C
InChIInChI=1S/C21H29N3O3S/c1-16(2)24-17(3)14-20(18(24)4)21(25)15-22-10-12-23(13-11-22)28(26,27)19-8-6-5-7-9-19/h5-9,14,16H,10-13,15H2,1-4H3/p+1
InChIKeyQLIJJQDJQBDKHC-UHFFFAOYSA-O
XLogP1.46
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.46
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-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8694160
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8691143
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8693852
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8694229
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110658870
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8616030
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42984343

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (CID 8692492) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is Cc1cc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)n1C(C)C.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The InChIKey is QLIJJQDJQBDKHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O3S/c1-16(2)24-17(3)14-20(18(24)4)21(25)15-22-10-12-23(13-11-22)28(26,27)19-8-6-5-7-9-19/h5-9,14,16H,10-13,15H2,1-4H3/p+1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone has a molecular weight of 404.56 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8692492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).