2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

C19H29ClN3O3S+ — CID 8692981

IUPAC2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H28ClN3O3S/c1-2-17-5-3-4-10-23(17)19(24)15-21-11-13-22(14-12-21)27(25,26)18-8-6-16(20)7-9-18/h6-9,17H,2-5,10-15H2,1H3/p+1/t17-/m0/s1
InChIKeyOMKRSZOSNJOGRF-KRWDZBQOSA-O
MW414.98 g/mol
LogP1.02
Rot. Bonds5

About 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 8692981) has the molecular formula C19H29ClN3O3S+ and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
PubChem CID8692981
Molecular FormulaC19H29ClN3O3S+
Molecular Weight414.98 g/mol
Exact Mass414.16
IUPAC Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H28ClN3O3S/c1-2-17-5-3-4-10-23(17)19(24)15-21-11-13-22(14-12-21)27(25,26)18-8-6-16(20)7-9-18/h6-9,17H,2-5,10-15H2,1H3/p+1/t17-/m0/s1
InChIKeyOMKRSZOSNJOGRF-KRWDZBQOSA-O
XLogP1.02
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8599736
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide
CID 8692999
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55411671
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 8690538
2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8003680
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
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8693013
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 8642621
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932650
1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-5-pyrrolidin-1-ylsulfonylindol-2-one
CID 50767720
1-(4-chlorophenyl)sulfonyl-N-cyclopentyl-N-ethylpiperidine-4-carboxamide
CID 134060795
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8690565

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (CID 8692981) is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is CC[C@H]1CCCCN1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is OMKRSZOSNJOGRF-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H28ClN3O3S/c1-2-17-5-3-4-10-23(17)19(24)15-21-11-13-22(14-12-21)27(25,26)18-8-6-16(20)7-9-18/h6-9,17H,2-5,10-15H2,1H3/p+1/t17-/m0/s1.
What are the key properties of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 414.98 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8692981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).