1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone

C22H27N2O4S+ — CID 8748926

IUPAC1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H26N2O4S/c1-18(25)20-8-9-22(28-2)21(16-20)17-23-11-13-24(14-12-23)29(26,27)15-10-19-6-4-3-5-7-19/h3-10,15-16H,11-14,17H2,1-2H3/p+1/b15-10+
InChIKeyLJTDQJJPCSGRLJ-XNTDXEJSSA-O
MW415.54 g/mol
LogP1.60
Rot. Bonds7

About 1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone

1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone (PubChem CID 8748926) has the molecular formula C22H27N2O4S+ and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone
PubChem CID8748926
Molecular FormulaC22H27N2O4S+
Molecular Weight415.54 g/mol
Exact Mass415.17
IUPAC Name1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H26N2O4S/c1-18(25)20-8-9-22(28-2)21(16-20)17-23-11-13-24(14-12-23)29(26,27)15-10-19-6-4-3-5-7-19/h3-10,15-16H,11-14,17H2,1-2H3/p+1/b15-10+
InChIKeyLJTDQJJPCSGRLJ-XNTDXEJSSA-O
XLogP1.60
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone with MolForge

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8689650
1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8530457
1-[4-ethoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]ethanone
CID 8686949
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 38083980
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
3-(5-bromo-2-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 73392592
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
(E)-3-(4-methoxyphenyl)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8830045
4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8831411
7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
CID 2690568
1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748482
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4753847

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone (CID 8748926) is 1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone?
The InChIKey is LJTDQJJPCSGRLJ-XNTDXEJSSA-O. The full InChI is InChI=1S/C22H26N2O4S/c1-18(25)20-8-9-22(28-2)21(16-20)17-23-11-13-24(14-12-23)29(26,27)15-10-19-6-4-3-5-7-19/h3-10,15-16H,11-14,17H2,1-2H3/p+1/b15-10+.
What are the key properties of 1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone?
1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone has a molecular weight of 415.54 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 8748926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).