2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

C21H30N4O3S+2 — CID 8896201

IUPAC2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESC[NH+]1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1
InChIInChI=1S/C21H28N4O3S/c1-22-8-10-23(11-9-22)17-21(26)24-12-14-25(15-13-24)29(27,28)20-7-6-18-4-2-3-5-19(18)16-20/h2-7,16H,8-15,17H2,1H3/p+2
InChIKeyHVMXLMONSMTRDD-UHFFFAOYSA-P
MW418.56 g/mol
LogP-1.91
Rot. Bonds4

About 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 8896201) has the molecular formula C21H30N4O3S+2 and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID8896201
Molecular FormulaC21H30N4O3S+2
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESC[NH+]1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1
InChIInChI=1S/C21H28N4O3S/c1-22-8-10-23(11-9-22)17-21(26)24-12-14-25(15-13-24)29(27,28)20-7-6-18-4-2-3-5-19(18)16-20/h2-7,16H,8-15,17H2,1H3/p+2
InChIKeyHVMXLMONSMTRDD-UHFFFAOYSA-P
XLogP-1.91
TPSA66.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 5-1.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8583036
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
CID 2471668
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
CID 8692234
1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium
CID 2429370
1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
2-(cyclopropylmethylamino)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 119678254
2-(4-chlorophenyl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2632052
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692264
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 8896201) is 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is C[NH+]1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1.
What is the InChIKey of 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is HVMXLMONSMTRDD-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N4O3S/c1-22-8-10-23(11-9-22)17-21(26)24-12-14-25(15-13-24)29(27,28)20-7-6-18-4-2-3-5-19(18)16-20/h2-7,16H,8-15,17H2,1H3/p+2.
What are the key properties of 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 418.56 g/mol, XLogP of -1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8896201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).