2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid

C14H21NO5S — CID 6426848

IUPAC2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
SMILESCCOCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1CC
InChIInChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)
InChIKeyHXAIQOCRALNGKB-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.77
Rot. Bonds7

About 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid

2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid (PubChem CID 6426848) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
PubChem CID6426848
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
SMILESCCOCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1CC
InChIInChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)
InChIKeyHXAIQOCRALNGKB-UHFFFAOYSA-N
XLogP1.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid
CID 15842091
2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
CID 139598040
2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 154731362
N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-pyridin-1-ium-1-ylacetamide
CID 3124102
[2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethyl] carbamimidothioate
CID 3124104
2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
CID 102092432
2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide
CID 57299901
3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid
CID 57055307
N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
CID 2904617
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 4037071
N-(ethoxymethyl)-2-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 99785677
2-chloro-N-(ethoxymethyl)-N-(2-methyl-6-nitrophenyl)acetamide
CID 13022595

Frequently Asked Questions

What is the IUPAC name of 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid (CID 6426848) is 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid is CCOCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1CC.
What is the InChIKey of 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid?
The InChIKey is HXAIQOCRALNGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid?
2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid has a molecular weight of 315.39 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 6426848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).