3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid

C12H19NO5S — CID 12049628

IUPAC3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid
SMILESCCN(CC(O)CS(=O)(=O)O)c1cccc(OC)c1
InChIInChI=1S/C12H19NO5S/c1-3-13(8-11(14)9-19(15,16)17)10-5-4-6-12(7-10)18-2/h4-7,11,14H,3,8-9H2,1-2H3,(H,15,16,17)
InChIKeyZLQNJZKBJSMXCJ-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.77
Rot. Bonds7

About 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid

3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid (PubChem CID 12049628) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid
PubChem CID12049628
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid
SMILESCCN(CC(O)CS(=O)(=O)O)c1cccc(OC)c1
InChIInChI=1S/C12H19NO5S/c1-3-13(8-11(14)9-19(15,16)17)10-5-4-6-12(7-10)18-2/h4-7,11,14H,3,8-9H2,1-2H3,(H,15,16,17)
InChIKeyZLQNJZKBJSMXCJ-UHFFFAOYSA-N
XLogP0.77
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid (CID 12049628) is 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid is CCN(CC(O)CS(=O)(=O)O)c1cccc(OC)c1.
What is the InChIKey of 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid?
The InChIKey is ZLQNJZKBJSMXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-3-13(8-11(14)9-19(15,16)17)10-5-4-6-12(7-10)18-2/h4-7,11,14H,3,8-9H2,1-2H3,(H,15,16,17).
What are the key properties of 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid?
3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid has a molecular weight of 289.35 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 12049628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).