1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine

C16H20N3O2S+ — CID 7832228

IUPAC1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H19N3O2S/c20-22(21,14-15-6-2-1-3-7-15)19-12-10-18(11-13-19)16-8-4-5-9-17-16/h1-9H,10-14H2/p+1
InChIKeyADMWKGNWWCJLRJ-UHFFFAOYSA-O
MW318.42 g/mol
LogP1.15
Rot. Bonds4

About 1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine

1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine (PubChem CID 7832228) has the molecular formula C16H20N3O2S+ and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine
PubChem CID7832228
Molecular FormulaC16H20N3O2S+
Molecular Weight318.42 g/mol
Exact Mass318.13
IUPAC Name1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H19N3O2S/c20-22(21,14-15-6-2-1-3-7-15)19-12-10-18(11-13-19)16-8-4-5-9-17-16/h1-9H,10-14H2/p+1
InChIKeyADMWKGNWWCJLRJ-UHFFFAOYSA-O
XLogP1.15
TPSA54.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
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3-(4-benzylsulfonylpiperazin-1-yl)pyridazine
CID 121060992
1-benzhydryl-4-benzylsulfonylpiperazine
CID 19682697
(1-benzylsulfonylpiperidin-4-yl)methanamine
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4-(4-benzylsulfonylpiperazin-1-yl)pyridine-2-carboxamide
CID 133313373
1-benzylsulfonyl-4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazine
CID 126812465
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119943877
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine?
The IUPAC name of 1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine (CID 7832228) is 1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine?
The canonical SMILES for 1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine is O=S(=O)(Cc1ccccc1)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine?
The InChIKey is ADMWKGNWWCJLRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O2S/c20-22(21,14-15-6-2-1-3-7-15)19-12-10-18(11-13-19)16-8-4-5-9-17-16/h1-9H,10-14H2/p+1.
What are the key properties of 1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine?
1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine has a molecular weight of 318.42 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-pyridin-1-ium-2-ylpiperazine is sourced from PubChem (CID 7832228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).