methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate

C11H13NO6S — CID 967265

IUPACmethyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C11H13NO6S/c1-16-11(13)6-12(19(2,14)15)8-3-4-9-10(5-8)18-7-17-9/h3-5H,6-7H2,1-2H3
InChIKeyAPBFMKXLABDIGZ-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.35
Rot. Bonds4

About methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate

methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate (PubChem CID 967265) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate
PubChem CID967265
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Namemethyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C11H13NO6S/c1-16-11(13)6-12(19(2,14)15)8-3-4-9-10(5-8)18-7-17-9/h3-5H,6-7H2,1-2H3
InChIKeyAPBFMKXLABDIGZ-UHFFFAOYSA-N
XLogP0.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate?
The IUPAC name of methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate (CID 967265) is methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate.
What is the SMILES notation for methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate?
The canonical SMILES for methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate is COC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate?
The InChIKey is APBFMKXLABDIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-16-11(13)6-12(19(2,14)15)8-3-4-9-10(5-8)18-7-17-9/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate?
methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate has a molecular weight of 287.29 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetate is sourced from PubChem (CID 967265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).