[2-(diethylamino)anilino]methanesulfonic acid

C11H18N2O3S — CID 23467400

IUPAC[2-(diethylamino)anilino]methanesulfonic acid
SMILESCCN(CC)c1ccccc1NCS(=O)(=O)O
InChIInChI=1S/C11H18N2O3S/c1-3-13(4-2)11-8-6-5-7-10(11)12-9-17(14,15)16/h5-8,12H,3-4,9H2,1-2H3,(H,14,15,16)
InChIKeyGKGLFPGDOIRDKK-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.79
Rot. Bonds6

About [2-(diethylamino)anilino]methanesulfonic acid

[2-(diethylamino)anilino]methanesulfonic acid (PubChem CID 23467400) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is [2-(diethylamino)anilino]methanesulfonic acid.

Molecular Properties

Compound Name[2-(diethylamino)anilino]methanesulfonic acid
PubChem CID23467400
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name[2-(diethylamino)anilino]methanesulfonic acid
SMILESCCN(CC)c1ccccc1NCS(=O)(=O)O
InChIInChI=1S/C11H18N2O3S/c1-3-13(4-2)11-8-6-5-7-10(11)12-9-17(14,15)16/h5-8,12H,3-4,9H2,1-2H3,(H,14,15,16)
InChIKeyGKGLFPGDOIRDKK-UHFFFAOYSA-N
XLogP1.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [2-(diethylamino)anilino]methanesulfonic acid?
The IUPAC name of [2-(diethylamino)anilino]methanesulfonic acid (CID 23467400) is [2-(diethylamino)anilino]methanesulfonic acid.
What is the SMILES notation for [2-(diethylamino)anilino]methanesulfonic acid?
The canonical SMILES for [2-(diethylamino)anilino]methanesulfonic acid is CCN(CC)c1ccccc1NCS(=O)(=O)O.
What is the InChIKey of [2-(diethylamino)anilino]methanesulfonic acid?
The InChIKey is GKGLFPGDOIRDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-13(4-2)11-8-6-5-7-10(11)12-9-17(14,15)16/h5-8,12H,3-4,9H2,1-2H3,(H,14,15,16).
What are the key properties of [2-(diethylamino)anilino]methanesulfonic acid?
[2-(diethylamino)anilino]methanesulfonic acid has a molecular weight of 258.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)anilino]methanesulfonic acid is sourced from PubChem (CID 23467400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).