methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate

C12H17NO4S — CID 694100

IUPACmethyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate
SMILESCOC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-9-6-5-7-10(2)12(9)13(18(4,15)16)8-11(14)17-3/h5-7H,8H2,1-4H3
InChIKeyAMZIJZSVUKLVSN-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.24
Rot. Bonds4

About methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate

methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate (PubChem CID 694100) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate
PubChem CID694100
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate
SMILESCOC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-9-6-5-7-10(2)12(9)13(18(4,15)16)8-11(14)17-3/h5-7H,8H2,1-4H3
InChIKeyAMZIJZSVUKLVSN-UHFFFAOYSA-N
XLogP1.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate?
The IUPAC name of methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate (CID 694100) is methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate is COC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O.
What is the InChIKey of methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate?
The InChIKey is AMZIJZSVUKLVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9-6-5-7-10(2)12(9)13(18(4,15)16)8-11(14)17-3/h5-7H,8H2,1-4H3.
What are the key properties of methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate?
methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate has a molecular weight of 271.34 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 694100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).