3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one

C20H22N5O3S+ — CID 2475442

IUPAC3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H21N5O3S/c26-20-18-8-4-5-9-19(18)21-22-25(20)16-23-11-13-24(14-12-23)29(27,28)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2/p+1/b15-10+
InChIKeyJQUPJZTWJZQUHT-XNTDXEJSSA-O
MW412.50 g/mol
LogP-0.05
Rot. Bonds5

About 3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 2475442) has the molecular formula C20H22N5O3S+ and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID2475442
Molecular FormulaC20H22N5O3S+
Molecular Weight412.50 g/mol
Exact Mass412.14
IUPAC Name3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H21N5O3S/c26-20-18-8-4-5-9-19(18)21-22-25(20)16-23-11-13-24(14-12-23)29(27,28)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2/p+1/b15-10+
InChIKeyJQUPJZTWJZQUHT-XNTDXEJSSA-O
XLogP-0.05
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9172370
3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 4834365
3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9171142
3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 7479942
1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8748879
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole
CID 8748661
3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 7583588
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one
CID 121021761
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9324255
1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748482

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 2475442) is 3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is JQUPJZTWJZQUHT-XNTDXEJSSA-O. The full InChI is InChI=1S/C20H21N5O3S/c26-20-18-8-4-5-9-19(18)21-22-25(20)16-23-11-13-24(14-12-23)29(27,28)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2/p+1/b15-10+.
What are the key properties of 3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 412.50 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2475442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).