2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

C22H36N3O3S+ — CID 8003680

IUPAC2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C22H35N3O3S/c1-4-18(2)20-8-10-21(11-9-20)29(27,28)24-15-13-23(14-16-24)17-22(26)25-12-6-5-7-19(25)3/h8-11,18-19H,4-7,12-17H2,1-3H3/p+1/t18-,19+/m0/s1
InChIKeyDSTNZTHRWCYJDW-RBUKOAKNSA-O
MW422.62 g/mol
LogP1.49
Rot. Bonds6

About 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 8003680) has the molecular formula C22H36N3O3S+ and a molecular weight of 422.62 g/mol. Its IUPAC name is 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID8003680
Molecular FormulaC22H36N3O3S+
Molecular Weight422.62 g/mol
Exact Mass422.25
IUPAC Name2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C22H35N3O3S/c1-4-18(2)20-8-10-21(11-9-20)29(27,28)24-15-13-23(14-16-24)17-22(26)25-12-6-5-7-19(25)3/h8-11,18-19H,4-7,12-17H2,1-3H3/p+1/t18-,19+/m0/s1
InChIKeyDSTNZTHRWCYJDW-RBUKOAKNSA-O
XLogP1.49
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8003679
N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9289013
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8692981
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 55648006
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8599736
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8688412
1-(4-butan-2-ylphenyl)sulfonyl-N,N-diethylpiperidine-4-carboxamide
CID 86870457
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553647
1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 63845187
1-(4-butan-2-ylphenyl)sulfonylpyrrolidin-3-ol
CID 62917135

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 8003680) is 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is CC[C@H](C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N3CCCC[C@H]3C)CC2)cc1.
What is the InChIKey of 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is DSTNZTHRWCYJDW-RBUKOAKNSA-O. The full InChI is InChI=1S/C22H35N3O3S/c1-4-18(2)20-8-10-21(11-9-20)29(27,28)24-15-13-23(14-16-24)17-22(26)25-12-6-5-7-19(25)3/h8-11,18-19H,4-7,12-17H2,1-3H3/p+1/t18-,19+/m0/s1.
What are the key properties of 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 422.62 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8003680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).