ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate

C20H25NO7S — CID 4167905

IUPACethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H25NO7S/c1-5-28-20(22)14-21(13-15-6-11-18(26-3)19(12-15)27-4)29(23,24)17-9-7-16(25-2)8-10-17/h6-12H,5,13-14H2,1-4H3
InChIKeyXZDMINJIGGIHIO-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.47
Rot. Bonds10

About ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate

ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate (PubChem CID 4167905) has the molecular formula C20H25NO7S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
PubChem CID4167905
Molecular FormulaC20H25NO7S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Nameethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H25NO7S/c1-5-28-20(22)14-21(13-15-6-11-18(26-3)19(12-15)27-4)29(23,24)17-9-7-16(25-2)8-10-17/h6-12H,5,13-14H2,1-4H3
InChIKeyXZDMINJIGGIHIO-UHFFFAOYSA-N
XLogP2.47
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate (CID 4167905) is ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate is CCOC(=O)CN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate?
The InChIKey is XZDMINJIGGIHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7S/c1-5-28-20(22)14-21(13-15-6-11-18(26-3)19(12-15)27-4)29(23,24)17-9-7-16(25-2)8-10-17/h6-12H,5,13-14H2,1-4H3.
What are the key properties of ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate?
ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate has a molecular weight of 423.49 g/mol, XLogP of 2.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4167905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).