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

C23H28N3O3S+ — CID 8692264

IUPAC2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)n1C
InChIInChI=1S/C23H27N3O3S/c1-17-14-22(18(2)24(17)3)23(27)16-25-10-12-26(13-11-25)30(28,29)21-9-8-19-6-4-5-7-20(19)15-21/h4-9,14-15H,10-13,16H2,1-3H3/p+1
InChIKeyBTVNUAKHLQJLRK-UHFFFAOYSA-O
MW426.56 g/mol
LogP1.57
Rot. Bonds5

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

2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 8692264) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID8692264
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)n1C
InChIInChI=1S/C23H27N3O3S/c1-17-14-22(18(2)24(17)3)23(27)16-25-10-12-26(13-11-25)30(28,29)21-9-8-19-6-4-5-7-20(19)15-21/h4-9,14-15H,10-13,16H2,1-3H3/p+1
InChIKeyBTVNUAKHLQJLRK-UHFFFAOYSA-O
XLogP1.57
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692265
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8694160
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8692492
2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8896201
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8691143
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
CID 8692234
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
CID 2471668
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 26575757
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8693852
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2452365

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 8692264) is 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)n1C.
What is the InChIKey of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is BTVNUAKHLQJLRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-17-14-22(18(2)24(17)3)23(27)16-25-10-12-26(13-11-25)30(28,29)21-9-8-19-6-4-5-7-20(19)15-21/h4-9,14-15H,10-13,16H2,1-3H3/p+1.
What are the key properties of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 426.56 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8692264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).