2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone

C20H32N3O3S+ — CID 8694098

IUPAC2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-17-7-6-8-18(2)23(17)20(24)15-21-11-13-22(14-12-21)27(25,26)16-19-9-4-3-5-10-19/h3-5,9-10,17-18H,6-8,11-16H2,1-2H3/p+1/t17-,18-/m0/s1
InChIKeyBYZWKJWGNUCQCK-ROUUACIJSA-O
MW394.56 g/mol
LogP0.51
Rot. Bonds5

About 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone

2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 8694098) has the molecular formula C20H32N3O3S+ and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID8694098
Molecular FormulaC20H32N3O3S+
Molecular Weight394.56 g/mol
Exact Mass394.22
IUPAC Name2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-17-7-6-8-18(2)23(17)20(24)15-21-11-13-22(14-12-21)27(25,26)16-19-9-4-3-5-10-19/h3-5,9-10,17-18H,6-8,11-16H2,1-2H3/p+1/t17-,18-/m0/s1
InChIKeyBYZWKJWGNUCQCK-ROUUACIJSA-O
XLogP0.51
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
CID 8692234
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8690565
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443333
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 7417896
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8694160
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone
CID 7436777
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
CID 8711888
1,2-dimethylpyrrolidine;phenylmethanesulfonic acid
CID 174758648
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9443698
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932113

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone (CID 8694098) is 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@H]1CCC[C@H](C)N1C(=O)C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is BYZWKJWGNUCQCK-ROUUACIJSA-O. The full InChI is InChI=1S/C20H31N3O3S/c1-17-7-6-8-18(2)23(17)20(24)15-21-11-13-22(14-12-21)27(25,26)16-19-9-4-3-5-10-19/h3-5,9-10,17-18H,6-8,11-16H2,1-2H3/p+1/t17-,18-/m0/s1.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 394.56 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8694098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).