2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone

C22H34N3O3S+ — CID 8623034

IUPAC2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
SMILESC[C@H]1CCCC[NH+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C22H33N3O3S/c1-18-6-4-5-11-24(18)17-22(26)23-12-14-25(15-13-23)29(27,28)21-10-9-19-7-2-3-8-20(19)16-21/h9-10,16,18H,2-8,11-15,17H2,1H3/p+1/t18-/m0/s1
InChIKeyBKQAOYPKHIWSJA-SFHVURJKSA-O
MW420.60 g/mol
LogP0.86
Rot. Bonds4

About 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone

2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 8623034) has the molecular formula C22H34N3O3S+ and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID8623034
Molecular FormulaC22H34N3O3S+
Molecular Weight420.60 g/mol
Exact Mass420.23
IUPAC Name2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
SMILESC[C@H]1CCCC[NH+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C22H33N3O3S/c1-18-6-4-5-11-24(18)17-22(26)23-12-14-25(15-13-23)29(27,28)21-10-9-19-7-2-3-8-20(19)16-21/h9-10,16,18H,2-8,11-15,17H2,1H3/p+1/t18-/m0/s1
InChIKeyBKQAOYPKHIWSJA-SFHVURJKSA-O
XLogP0.86
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 8623031
2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8583036
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8540286
2-[(2R)-2-methylpiperidin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 8623032
2-[cycloheptyl(methyl)amino]-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 16577878
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230303
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540280
4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 55682484
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone (CID 8623034) is 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone is C[C@H]1CCCC[NH+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is BKQAOYPKHIWSJA-SFHVURJKSA-O. The full InChI is InChI=1S/C22H33N3O3S/c1-18-6-4-5-11-24(18)17-22(26)23-12-14-25(15-13-23)29(27,28)21-10-9-19-7-2-3-8-20(19)16-21/h9-10,16,18H,2-8,11-15,17H2,1H3/p+1/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 420.60 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 8623034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).