2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone

C19H29ClN3O3S+ — CID 8690565

IUPAC2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H28ClN3O3S/c1-15-5-3-6-16(2)23(15)19(24)14-21-9-11-22(12-10-21)27(25,26)18-8-4-7-17(20)13-18/h4,7-8,13,15-16H,3,5-6,9-12,14H2,1-2H3/p+1/t15-,16+
InChIKeyRGSZPQGUSXUNLG-IYBDPMFKSA-O
MW414.98 g/mol
LogP1.02
Rot. Bonds4

About 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 8690565) has the molecular formula C19H29ClN3O3S+ and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID8690565
Molecular FormulaC19H29ClN3O3S+
Molecular Weight414.98 g/mol
Exact Mass414.16
IUPAC Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H28ClN3O3S/c1-15-5-3-6-16(2)23(15)19(24)14-21-9-11-22(12-10-21)27(25,26)18-8-4-7-17(20)13-18/h4,7-8,13,15-16H,3,5-6,9-12,14H2,1-2H3/p+1/t15-,16+
InChIKeyRGSZPQGUSXUNLG-IYBDPMFKSA-O
XLogP1.02
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Analyze 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,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
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8757884
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylacetamide
CID 8690599
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8694098
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8757908
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8743325
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 8690901
2-(2,5-dichlorophenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3497749
1-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-4-methylpiperidine
CID 46287364
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 8757890

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone (CID 8690565) is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is RGSZPQGUSXUNLG-IYBDPMFKSA-O. The full InChI is InChI=1S/C19H28ClN3O3S/c1-15-5-3-6-16(2)23(15)19(24)14-21-9-11-22(12-10-21)27(25,26)18-8-4-7-17(20)13-18/h4,7-8,13,15-16H,3,5-6,9-12,14H2,1-2H3/p+1/t15-,16+.
What are the key properties of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 414.98 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8690565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).