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

C18H27ClN3O4S+ — CID 8693013

IUPAC2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@@H](C)O1
InChIInChI=1S/C18H26ClN3O4S/c1-14-11-21(12-15(2)26-14)18(23)13-20-7-9-22(10-8-20)27(24,25)17-5-3-16(19)4-6-17/h3-6,14-15H,7-13H2,1-2H3/p+1/t14-,15-/m1/s1
InChIKeyABGYYQDRCXMBKE-HUUCEWRRSA-O
MW416.95 g/mol
LogP-0.14
Rot. Bonds4

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

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 8693013) has the molecular formula C18H27ClN3O4S+ and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID8693013
Molecular FormulaC18H27ClN3O4S+
Molecular Weight416.95 g/mol
Exact Mass416.14
IUPAC Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@@H](C)O1
InChIInChI=1S/C18H26ClN3O4S/c1-14-11-21(12-15(2)26-14)18(23)13-20-7-9-22(10-8-20)27(24,25)17-5-3-16(19)4-6-17/h3-6,14-15H,7-13H2,1-2H3/p+1/t14-,15-/m1/s1
InChIKeyABGYYQDRCXMBKE-HUUCEWRRSA-O
XLogP-0.14
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone with MolForge

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Related Compounds

1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8691099
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8692981
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533468
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 8819185
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 5056586
(4-chlorophenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7900867
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2330606
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide
CID 8692999
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 8688834
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932650
4-(3-chloro-4-fluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2938439
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone (CID 8693013) is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@@H]1CN(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@@H](C)O1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is ABGYYQDRCXMBKE-HUUCEWRRSA-O. The full InChI is InChI=1S/C18H26ClN3O4S/c1-14-11-21(12-15(2)26-14)18(23)13-20-7-9-22(10-8-20)27(24,25)17-5-3-16(19)4-6-17/h3-6,14-15H,7-13H2,1-2H3/p+1/t14-,15-/m1/s1.
What are the key properties of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 416.95 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 8693013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).