2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid

C15H23NO5S — CID 102092432

IUPAC2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
SMILESCCOC(C)N(C(=O)CS(=O)(=O)O)c1c(C)cccc1CC
InChIInChI=1S/C15H23NO5S/c1-5-13-9-7-8-11(3)15(13)16(12(4)21-6-2)14(17)10-22(18,19)20/h7-9,12H,5-6,10H2,1-4H3,(H,18,19,20)
InChIKeyDLHGDDIBEBKGES-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.16
Rot. Bonds7

About 2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid

2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid (PubChem CID 102092432) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
PubChem CID102092432
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
SMILESCCOC(C)N(C(=O)CS(=O)(=O)O)c1c(C)cccc1CC
InChIInChI=1S/C15H23NO5S/c1-5-13-9-7-8-11(3)15(13)16(12(4)21-6-2)14(17)10-22(18,19)20/h7-9,12H,5-6,10H2,1-4H3,(H,18,19,20)
InChIKeyDLHGDDIBEBKGES-UHFFFAOYSA-N
XLogP2.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.16
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'}

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Related Compounds

2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
CID 6426848
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 11831821
2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
CID 139598040
3-(N-(2-chloroacetyl)-2-ethyl-6-methylanilino)propane-1-sulfonic acid
CID 57055307
ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate
CID 70505326
methyl 2-(2-ethyl-6-methyl-N-(2-phenylacetyl)anilino)propanoate
CID 71156862
2-chloro-N-(2,6-dimethylphenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 19855646
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-iodo-3-methoxypropan-2-yl)acetamide
CID 70353714
2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 154731362
N,2-dichloro-N-(2-ethyl-6-methylphenyl)propanamide
CID 90701273
N-[2-(2-ethyl-6-methyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113069288
3-amino-N-(2-ethyl-6-methylphenyl)-N-methylpropanamide
CID 28795015

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid (CID 102092432) is 2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid is CCOC(C)N(C(=O)CS(=O)(=O)O)c1c(C)cccc1CC.
What is the InChIKey of 2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid?
The InChIKey is DLHGDDIBEBKGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-5-13-9-7-8-11(3)15(13)16(12(4)21-6-2)14(17)10-22(18,19)20/h7-9,12H,5-6,10H2,1-4H3,(H,18,19,20).
What are the key properties of 2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid?
2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid has a molecular weight of 329.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 102092432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).