1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium

C20H24ClN2O3S+ — CID 8689650

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
SMILESCOc1ccc(Cl)cc1C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H23ClN2O3S/c1-26-20-8-7-19(21)15-18(20)16-22-10-12-23(13-11-22)27(24,25)14-9-17-5-3-2-4-6-17/h2-9,14-15H,10-13,16H2,1H3/p+1/b14-9+
InChIKeyHRLMZAJNTCFCJT-NTEUORMPSA-O
MW407.94 g/mol
LogP2.05
Rot. Bonds6

About 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium

1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium (PubChem CID 8689650) has the molecular formula C20H24ClN2O3S+ and a molecular weight of 407.94 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
PubChem CID8689650
Molecular FormulaC20H24ClN2O3S+
Molecular Weight407.94 g/mol
Exact Mass407.12
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
SMILESCOc1ccc(Cl)cc1C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H23ClN2O3S/c1-26-20-8-7-19(21)15-18(20)16-22-10-12-23(13-11-22)27(24,25)14-9-17-5-3-2-4-6-17/h2-9,14-15H,10-13,16H2,1H3/p+1/b14-9+
InChIKeyHRLMZAJNTCFCJT-NTEUORMPSA-O
XLogP2.05
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone
CID 8748926
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
CID 3949230
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
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
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 38083980
1-(2-phenoxyethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748510
(2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate
CID 26212982
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 9087034
3-(5-bromo-2-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 73392592
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium (CID 8689650) is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium is COc1ccc(Cl)cc1C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
The InChIKey is HRLMZAJNTCFCJT-NTEUORMPSA-O. The full InChI is InChI=1S/C20H23ClN2O3S/c1-26-20-8-7-19(21)15-18(20)16-22-10-12-23(13-11-22)27(24,25)14-9-17-5-3-2-4-6-17/h2-9,14-15H,10-13,16H2,1H3/p+1/b14-9+.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium has a molecular weight of 407.94 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium is sourced from PubChem (CID 8689650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).