2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

C22H34N3O3S+ — CID 8599736

IUPAC2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H33N3O3S/c1-2-20-8-3-4-11-25(20)22(26)17-23-12-14-24(15-13-23)29(27,28)21-10-9-18-6-5-7-19(18)16-21/h9-10,16,20H,2-8,11-15,17H2,1H3/p+1/t20-/m0/s1
InChIKeyBCNCKOKCENCXOC-FQEVSTJZSA-O
MW420.60 g/mol
LogP0.86
Rot. Bonds5

About 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 8599736) has the molecular formula C22H34N3O3S+ and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
PubChem CID8599736
Molecular FormulaC22H34N3O3S+
Molecular Weight420.60 g/mol
Exact Mass420.23
IUPAC Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H33N3O3S/c1-2-20-8-3-4-11-25(20)22(26)17-23-12-14-24(15-13-23)29(27,28)21-10-9-18-6-5-7-19(18)16-21/h9-10,16,20H,2-8,11-15,17H2,1H3/p+1/t20-/m0/s1
InChIKeyBCNCKOKCENCXOC-FQEVSTJZSA-O
XLogP0.86
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8692981
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8599854
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
N-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 86909188
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55411671
2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8003680
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 9257896
1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-5-pyrrolidin-1-ylsulfonylindol-2-one
CID 50767720
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]methanol
CID 43574426
N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8789812
N-tert-butyl-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 51175570
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 17407991

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (CID 8599736) is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is CC[C@H]1CCCCN1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is BCNCKOKCENCXOC-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H33N3O3S/c1-2-20-8-3-4-11-25(20)22(26)17-23-12-14-24(15-13-23)29(27,28)21-10-9-18-6-5-7-19(18)16-21/h9-10,16,20H,2-8,11-15,17H2,1H3/p+1/t20-/m0/s1.
What are the key properties of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 420.60 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8599736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).