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

C19H29ClN3O3S+ — CID 8693910

IUPAC1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1)N1CCCCCCC1
InChIInChI=1S/C19H28ClN3O3S/c20-17-8-4-5-9-18(17)27(25,26)23-14-12-21(13-15-23)16-19(24)22-10-6-2-1-3-7-11-22/h4-5,8-9H,1-3,6-7,10-16H2/p+1
InChIKeyPYMYWKGEGHCTOM-UHFFFAOYSA-O
MW414.98 g/mol
LogP1.02
Rot. Bonds4

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

1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (PubChem CID 8693910) has the molecular formula C19H29ClN3O3S+ and a molecular weight of 414.98 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
PubChem CID8693910
Molecular FormulaC19H29ClN3O3S+
Molecular Weight414.98 g/mol
Exact Mass414.16
IUPAC Name1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1)N1CCCCCCC1
InChIInChI=1S/C19H28ClN3O3S/c20-17-8-4-5-9-18(17)27(25,26)23-14-12-21(13-15-23)16-19(24)22-10-6-2-1-3-7-11-22/h4-5,8-9H,1-3,6-7,10-16H2/p+1
InChIKeyPYMYWKGEGHCTOM-UHFFFAOYSA-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 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8540427
1-[(2-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazin-1-ium
CID 9391389
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8693852
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8694004
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 8804014
2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 9398805
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)acetamide
CID 9391477
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11940162
N'-acetyl-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetohydrazide
CID 8555315

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (CID 8693910) is 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is O=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The InChIKey is PYMYWKGEGHCTOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28ClN3O3S/c20-17-8-4-5-9-18(17)27(25,26)23-14-12-21(13-15-23)16-19(24)22-10-6-2-1-3-7-11-22/h4-5,8-9H,1-3,6-7,10-16H2/p+1.
What are the key properties of 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-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 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8693910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).