methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate

C12H17NO5S — CID 2995312

IUPACmethyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C12H17NO5S/c1-9-7-10(5-6-11(9)17-3)19(15,16)13(2)8-12(14)18-4/h5-7H,8H2,1-4H3
InChIKeyZLWXOCVODGRYDK-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.80
Rot. Bonds5

About methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate

methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate (PubChem CID 2995312) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
PubChem CID2995312
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C12H17NO5S/c1-9-7-10(5-6-11(9)17-3)19(15,16)13(2)8-12(14)18-4/h5-7H,8H2,1-4H3
InChIKeyZLWXOCVODGRYDK-UHFFFAOYSA-N
XLogP0.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate (CID 2995312) is methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is ZLWXOCVODGRYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9-7-10(5-6-11(9)17-3)19(15,16)13(2)8-12(14)18-4/h5-7H,8H2,1-4H3.
What are the key properties of methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate?
methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 287.34 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2995312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).