methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate

C13H19NO4S — CID 50892026

IUPACmethyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate
SMILESCCS(=O)(=O)N(CC(=O)OC)c1c(C)cccc1C
InChIInChI=1S/C13H19NO4S/c1-5-19(16,17)14(9-12(15)18-4)13-10(2)7-6-8-11(13)3/h6-8H,5,9H2,1-4H3
InChIKeyPLIMDFAIQBMDDC-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.63
Rot. Bonds5

About methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate

methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate (PubChem CID 50892026) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate
PubChem CID50892026
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate
SMILESCCS(=O)(=O)N(CC(=O)OC)c1c(C)cccc1C
InChIInChI=1S/C13H19NO4S/c1-5-19(16,17)14(9-12(15)18-4)13-10(2)7-6-8-11(13)3/h6-8H,5,9H2,1-4H3
InChIKeyPLIMDFAIQBMDDC-UHFFFAOYSA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate?
The IUPAC name of methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate (CID 50892026) is methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate.
What is the SMILES notation for methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate?
The canonical SMILES for methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate is CCS(=O)(=O)N(CC(=O)OC)c1c(C)cccc1C.
What is the InChIKey of methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate?
The InChIKey is PLIMDFAIQBMDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-5-19(16,17)14(9-12(15)18-4)13-10(2)7-6-8-11(13)3/h6-8H,5,9H2,1-4H3.
What are the key properties of methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate?
methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate has a molecular weight of 285.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate is sourced from PubChem (CID 50892026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).