1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone

C23H32N3O3S+ — CID 8692234

IUPAC1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H31N3O3S/c1-18-6-5-7-19(2)26(18)23(27)17-24-12-14-25(15-13-24)30(28,29)22-11-10-20-8-3-4-9-21(20)16-22/h3-4,8-11,16,18-19H,5-7,12-15,17H2,1-2H3/p+1/t18-,19-/m1/s1
InChIKeyCLTHJMUVEUIJHD-RTBURBONSA-O
MW430.59 g/mol
LogP1.52
Rot. Bonds4

About 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone (PubChem CID 8692234) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
PubChem CID8692234
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H31N3O3S/c1-18-6-5-7-19(2)26(18)23(27)17-24-12-14-25(15-13-24)30(28,29)22-11-10-20-8-3-4-9-21(20)16-22/h3-4,8-11,16,18-19H,5-7,12-15,17H2,1-2H3/p+1/t18-,19-/m1/s1
InChIKeyCLTHJMUVEUIJHD-RTBURBONSA-O
XLogP1.52
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone with MolForge

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Related Compounds

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8690565
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone
CID 8795472
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8694098
2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8896201
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 8779612
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
CID 2471668
2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8583036
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8692224
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692264
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906483

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone (CID 8692234) is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone is C[C@@H]1CCC[C@@H](C)N1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone?
The InChIKey is CLTHJMUVEUIJHD-RTBURBONSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-18-6-5-7-19(2)26(18)23(27)17-24-12-14-25(15-13-24)30(28,29)22-11-10-20-8-3-4-9-21(20)16-22/h3-4,8-11,16,18-19H,5-7,12-15,17H2,1-2H3/p+1/t18-,19-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone?
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone has a molecular weight of 430.59 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8692234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).