1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium

C19H24ClN2O3S+ — CID 9442981

IUPAC1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium
SMILESO=S(=O)(Cc1ccccc1)N1CC[NH+](CCOc2ccccc2Cl)CC1
InChIInChI=1S/C19H23ClN2O3S/c20-18-8-4-5-9-19(18)25-15-14-21-10-12-22(13-11-21)26(23,24)16-17-6-2-1-3-7-17/h1-9H,10-16H2/p+1
InChIKeyLHSVVQHCVGBSKQ-UHFFFAOYSA-O
MW395.93 g/mol
LogP1.45
Rot. Bonds7

About 1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium

1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium (PubChem CID 9442981) has the molecular formula C19H24ClN2O3S+ and a molecular weight of 395.93 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium
PubChem CID9442981
Molecular FormulaC19H24ClN2O3S+
Molecular Weight395.93 g/mol
Exact Mass395.12
IUPAC Name1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium
SMILESO=S(=O)(Cc1ccccc1)N1CC[NH+](CCOc2ccccc2Cl)CC1
InChIInChI=1S/C19H23ClN2O3S/c20-18-8-4-5-9-19(18)25-15-14-21-10-12-22(13-11-21)26(23,24)16-17-6-2-1-3-7-17/h1-9H,10-16H2/p+1
InChIKeyLHSVVQHCVGBSKQ-UHFFFAOYSA-O
XLogP1.45
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 124670195
1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium
CID 8744066
(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
CID 9248196
1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium
CID 9443287
1-(2-fluorophenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium
CID 8749090
1-benzylsulfonyl-4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine
CID 9443316
2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9286647
1-[3-(2-chlorophenoxy)propyl]-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2215645
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8694098
1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
CID 669263
1-benzylsulfonyl-4-(2-bromoethoxy)piperidine
CID 82701182
N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164333

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium?
The IUPAC name of 1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium (CID 9442981) is 1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium.
What is the SMILES notation for 1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium?
The canonical SMILES for 1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium is O=S(=O)(Cc1ccccc1)N1CC[NH+](CCOc2ccccc2Cl)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium?
The InChIKey is LHSVVQHCVGBSKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN2O3S/c20-18-8-4-5-9-19(18)25-15-14-21-10-12-22(13-11-21)26(23,24)16-17-6-2-1-3-7-17/h1-9H,10-16H2/p+1.
What are the key properties of 1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium?
1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium has a molecular weight of 395.93 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium is sourced from PubChem (CID 9442981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).