methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate

C20H25N2O5S+ — CID 2193886

IUPACmethyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-26-20(23)16-27-18-7-9-19(10-8-18)28(24,25)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1
InChIKeyMPSLGYGWMWWGAS-UHFFFAOYSA-O
MW405.50 g/mol
LogP0.33
Rot. Bonds7

About methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate

methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate (PubChem CID 2193886) has the molecular formula C20H25N2O5S+ and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate
PubChem CID2193886
Molecular FormulaC20H25N2O5S+
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Namemethyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-26-20(23)16-27-18-7-9-19(10-8-18)28(24,25)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1
InChIKeyMPSLGYGWMWWGAS-UHFFFAOYSA-O
XLogP0.33
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948
methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838
1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036549
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 4748185
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
1-[(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4755340
1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756058

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate?
The IUPAC name of methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate (CID 2193886) is methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate?
The InChIKey is MPSLGYGWMWWGAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O5S/c1-26-20(23)16-27-18-7-9-19(10-8-18)28(24,25)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1.
What are the key properties of methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate?
methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate has a molecular weight of 405.50 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate is sourced from PubChem (CID 2193886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).