1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium

C22H31N2O4S+ — CID 9188656

IUPAC1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
SMILESCCOc1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc1OCC
InChIInChI=1S/C22H30N2O4S/c1-4-27-21-10-9-20(16-22(21)28-5-2)29(25,26)24-13-11-23(12-14-24)17-19-8-6-7-18(3)15-19/h6-10,15-16H,4-5,11-14,17H2,1-3H3/p+1
InChIKeyQSXXFBDPXLKBAE-UHFFFAOYSA-O
MW419.57 g/mol
LogP1.88
Rot. Bonds8

About 1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium

1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium (PubChem CID 9188656) has the molecular formula C22H31N2O4S+ and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
PubChem CID9188656
Molecular FormulaC22H31N2O4S+
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC Name1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
SMILESCCOc1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc1OCC
InChIInChI=1S/C22H30N2O4S/c1-4-27-21-10-9-20(16-22(21)28-5-2)29(25,26)24-13-11-23(12-14-24)17-19-8-6-7-18(3)15-19/h6-10,15-16H,4-5,11-14,17H2,1-3H3/p+1
InChIKeyQSXXFBDPXLKBAE-UHFFFAOYSA-O
XLogP1.88
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 7344892
3,4-diethoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 30788428
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4112416
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
1-(2-chlorophenyl)-4-(3,4-diethoxyphenyl)sulfonylpiperazine
CID 9030930
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate
CID 44665838
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium (CID 9188656) is 1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium is CCOc1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium?
The InChIKey is QSXXFBDPXLKBAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2O4S/c1-4-27-21-10-9-20(16-22(21)28-5-2)29(25,26)24-13-11-23(12-14-24)17-19-8-6-7-18(3)15-19/h6-10,15-16H,4-5,11-14,17H2,1-3H3/p+1.
What are the key properties of 1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium?
1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium has a molecular weight of 419.57 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 9188656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).