[4-(diethylamino)-2-methoxyanilino]methanesulfonic acid

C12H20N2O4S — CID 23471226

IUPAC[4-(diethylamino)-2-methoxyanilino]methanesulfonic acid
SMILESCCN(CC)c1ccc(NCS(=O)(=O)O)c(OC)c1
InChIInChI=1S/C12H20N2O4S/c1-4-14(5-2)10-6-7-11(12(8-10)18-3)13-9-19(15,16)17/h6-8,13H,4-5,9H2,1-3H3,(H,15,16,17)
InChIKeyDMLXNISPGUERNS-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.80
Rot. Bonds7

About [4-(diethylamino)-2-methoxyanilino]methanesulfonic acid

[4-(diethylamino)-2-methoxyanilino]methanesulfonic acid (PubChem CID 23471226) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is [4-(diethylamino)-2-methoxyanilino]methanesulfonic acid.

Molecular Properties

Compound Name[4-(diethylamino)-2-methoxyanilino]methanesulfonic acid
PubChem CID23471226
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name[4-(diethylamino)-2-methoxyanilino]methanesulfonic acid
SMILESCCN(CC)c1ccc(NCS(=O)(=O)O)c(OC)c1
InChIInChI=1S/C12H20N2O4S/c1-4-14(5-2)10-6-7-11(12(8-10)18-3)13-9-19(15,16)17/h6-8,13H,4-5,9H2,1-3H3,(H,15,16,17)
InChIKeyDMLXNISPGUERNS-UHFFFAOYSA-N
XLogP1.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.80
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 [4-(diethylamino)-2-methoxyanilino]methanesulfonic acid?
The IUPAC name of [4-(diethylamino)-2-methoxyanilino]methanesulfonic acid (CID 23471226) is [4-(diethylamino)-2-methoxyanilino]methanesulfonic acid.
What is the SMILES notation for [4-(diethylamino)-2-methoxyanilino]methanesulfonic acid?
The canonical SMILES for [4-(diethylamino)-2-methoxyanilino]methanesulfonic acid is CCN(CC)c1ccc(NCS(=O)(=O)O)c(OC)c1.
What is the InChIKey of [4-(diethylamino)-2-methoxyanilino]methanesulfonic acid?
The InChIKey is DMLXNISPGUERNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-4-14(5-2)10-6-7-11(12(8-10)18-3)13-9-19(15,16)17/h6-8,13H,4-5,9H2,1-3H3,(H,15,16,17).
What are the key properties of [4-(diethylamino)-2-methoxyanilino]methanesulfonic acid?
[4-(diethylamino)-2-methoxyanilino]methanesulfonic acid has a molecular weight of 288.37 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-2-methoxyanilino]methanesulfonic acid is sourced from PubChem (CID 23471226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).