2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid

C13H19NO5S — CID 86290104

IUPAC2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
SMILESCOCCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1C
InChIInChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
InChIKeyRVSCDWJKJDBFRS-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.17
Rot. Bonds6

About 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid

2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid (PubChem CID 86290104) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
PubChem CID86290104
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
SMILESCOCCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1C
InChIInChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
InChIKeyRVSCDWJKJDBFRS-UHFFFAOYSA-N
XLogP1.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Metolachlor ethanesulfonic acid
CID 6426849
Acetochlor ESA
CID 6426848
alachlor ESA
CID 115236
2-[(2-Ethyl-6-methylphenyl)amino]-2-oxoethanesulfonic acid
CID 71312480
Pethoxamid metabolite
CID 71751546
N-(2-Ethyl-6-methylphenyl)-N-(2-sulfoacetyl)-L-alanine Sodium Salt (>90% purity)
CID 71312478
Dimethachlor CGA369873
CID 139292176
Dimethachlor-deschloro
CID 54544998
Dechlorometolachlor
CID 11831821
N-(2,6-Dimethylphenyl)-2-hydroxy-N-(2-methoxyethyl)acetamide
CID 139594143
2-[N-(Methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
CID 139598040
N-(2,6-dimethylphenyl)-N-[2-(morpholin-4-yl)-2-oxoethyl]methanesulfonamide
CID 846423

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid (CID 86290104) is 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid is COCCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1C.
What is the InChIKey of 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid?
The InChIKey is RVSCDWJKJDBFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18).
What are the key properties of 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid?
2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid has a molecular weight of 301.36 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 86290104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).