1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone

C23H30N3O3S+ — CID 8896786

IUPAC1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCc4ccccc4C3)CC2)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-18-7-8-22(19(2)15-18)30(28,29)26-13-11-25(12-14-26)23(27)17-24-10-9-20-5-3-4-6-21(20)16-24/h3-8,15H,9-14,16-17H2,1-2H3/p+1
InChIKeyYUTVKJIWOAAXLT-UHFFFAOYSA-O
MW428.58 g/mol
LogP0.78
Rot. Bonds4

About 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone (PubChem CID 8896786) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
PubChem CID8896786
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCc4ccccc4C3)CC2)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-18-7-8-22(19(2)15-18)30(28,29)26-13-11-25(12-14-26)23(27)17-24-10-9-20-5-3-4-6-21(20)16-24/h3-8,15H,9-14,16-17H2,1-2H3/p+1
InChIKeyYUTVKJIWOAAXLT-UHFFFAOYSA-O
XLogP0.78
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone with MolForge

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Related Compounds

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8730784
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964
1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8744540
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 4807376
2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9011607
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857020
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone
CID 9331932
1-(2,4-dimethylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 6465958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone (CID 8896786) is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCc4ccccc4C3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The InChIKey is YUTVKJIWOAAXLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-18-7-8-22(19(2)15-18)30(28,29)26-13-11-25(12-14-26)23(27)17-24-10-9-20-5-3-4-6-21(20)16-24/h3-8,15H,9-14,16-17H2,1-2H3/p+1.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone has a molecular weight of 428.58 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone is sourced from PubChem (CID 8896786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).