ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

C21H27N2O5S+ — CID 8759968

IUPACethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-28-21(24)18-7-9-20(10-8-18)29(25,26)23-13-11-22(12-14-23)16-17-5-4-6-19(15-17)27-2/h4-10,15H,3,11-14,16H2,1-2H3/p+1
InChIKeyLITNBEORDPSIAH-UHFFFAOYSA-O
MW419.52 g/mol
LogP0.96
Rot. Bonds7

About ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate (PubChem CID 8759968) has the molecular formula C21H27N2O5S+ and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
PubChem CID8759968
Molecular FormulaC21H27N2O5S+
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Nameethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-28-21(24)18-7-9-20(10-8-18)29(25,26)23-13-11-22(12-14-23)16-17-5-4-6-19(15-17)27-2/h4-10,15H,3,11-14,16H2,1-2H3/p+1
InChIKeyLITNBEORDPSIAH-UHFFFAOYSA-O
XLogP0.96
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337874
2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55312272
ethyl 4-[4-[(3-carbamoylphenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 55634374
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate (CID 8759968) is ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(OC)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
The InChIKey is LITNBEORDPSIAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O5S/c1-3-28-21(24)18-7-9-20(10-8-18)29(25,26)23-13-11-22(12-14-23)16-17-5-4-6-19(15-17)27-2/h4-10,15H,3,11-14,16H2,1-2H3/p+1.
What are the key properties of ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate has a molecular weight of 419.52 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate is sourced from PubChem (CID 8759968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).