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

C18H21NO6S — CID 1237650

IUPACmethyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21NO6S/c1-23-16-10-9-15(11-17(16)24-2)26(21,22)19(13-18(20)25-3)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3
InChIKeySNFYQUVGRLYCDH-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.07
Rot. Bonds8

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

methyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate (PubChem CID 1237650) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is methyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
PubChem CID1237650
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Namemethyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21NO6S/c1-23-16-10-9-15(11-17(16)24-2)26(21,22)19(13-18(20)25-3)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3
InChIKeySNFYQUVGRLYCDH-UHFFFAOYSA-N
XLogP2.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate (CID 1237650) is methyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate is COC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The InChIKey is SNFYQUVGRLYCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-23-16-10-9-15(11-17(16)24-2)26(21,22)19(13-18(20)25-3)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate?
methyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate has a molecular weight of 379.43 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate is sourced from PubChem (CID 1237650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).