2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide

C20H31ClN3O3S+ — CID 8692999

IUPAC2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide
SMILESCCN(C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCCCC1
InChIInChI=1S/C20H30ClN3O3S/c1-2-24(18-6-4-3-5-7-18)20(25)16-22-12-14-23(15-13-22)28(26,27)19-10-8-17(21)9-11-19/h8-11,18H,2-7,12-16H2,1H3/p+1
InChIKeyWLCIIGWFYROUKY-UHFFFAOYSA-O
MW429.01 g/mol
LogP1.41
Rot. Bonds6

About 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide (PubChem CID 8692999) has the molecular formula C20H31ClN3O3S+ and a molecular weight of 429.01 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide
PubChem CID8692999
Molecular FormulaC20H31ClN3O3S+
Molecular Weight429.01 g/mol
Exact Mass428.18
IUPAC Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide
SMILESCCN(C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCCCC1
InChIInChI=1S/C20H30ClN3O3S/c1-2-24(18-6-4-3-5-7-18)20(25)16-22-12-14-23(15-13-22)28(26,27)19-10-8-17(21)9-11-19/h8-11,18H,2-7,12-16H2,1H3/p+1
InChIKeyWLCIIGWFYROUKY-UHFFFAOYSA-O
XLogP1.41
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8687308
1-(4-chlorophenyl)sulfonyl-N-cyclopentyl-N-ethylpiperidine-4-carboxamide
CID 134060795
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylacetamide
CID 8690599
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8692981
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide
CID 8512111
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932650
1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 27670607
N-cyclohexyl-N-ethyl-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 55345434
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-diethylacetamide
CID 78787610
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8693013
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747655
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 5056586

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide (CID 8692999) is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide is CCN(C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCCCC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide?
The InChIKey is WLCIIGWFYROUKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30ClN3O3S/c1-2-24(18-6-4-3-5-7-18)20(25)16-22-12-14-23(15-13-22)28(26,27)19-10-8-17(21)9-11-19/h8-11,18H,2-7,12-16H2,1H3/p+1.
What are the key properties of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide?
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide has a molecular weight of 429.01 g/mol, XLogP of 1.41, 6 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]-N-cyclohexyl-N-ethylacetamide is sourced from PubChem (CID 8692999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).