1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium

C21H29N2O5S+ — CID 4756057

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
SMILESCCOc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-4-28-20-10-5-17(15-21(20)27-3)16-22-11-13-23(14-12-22)29(24,25)19-8-6-18(26-2)7-9-19/h5-10,15H,4,11-14,16H2,1-3H3/p+1
InChIKeyQZBMDEWEHCNCTO-UHFFFAOYSA-O
MW421.54 g/mol
LogP1.19
Rot. Bonds8

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium

1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium (PubChem CID 4756057) has the molecular formula C21H29N2O5S+ and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
PubChem CID4756057
Molecular FormulaC21H29N2O5S+
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
SMILESCCOc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OC
InChIInChI=1S/C21H28N2O5S/c1-4-28-20-10-5-17(15-21(20)27-3)16-22-11-13-23(14-12-22)29(24,25)19-8-6-18(26-2)7-9-19/h5-10,15H,4,11-14,16H2,1-3H3/p+1
InChIKeyQZBMDEWEHCNCTO-UHFFFAOYSA-O
XLogP1.19
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 7344892
1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756058
N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate
CID 44665838
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 9188656
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 4748185
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium
CID 4663163
1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
CID 4752534
1-[(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4755340
2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 34235023

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium (CID 4756057) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium is CCOc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
The InChIKey is QZBMDEWEHCNCTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O5S/c1-4-28-20-10-5-17(15-21(20)27-3)16-22-11-13-23(14-12-22)29(24,25)19-8-6-18(26-2)7-9-19/h5-10,15H,4,11-14,16H2,1-3H3/p+1.
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium has a molecular weight of 421.54 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 4756057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).