2-ethyl-3-(ethylamino)benzenesulfonic acid

C10H15NO3S — CID 54128758

IUPAC2-ethyl-3-(ethylamino)benzenesulfonic acid
SMILESCCNc1cccc(S(=O)(=O)O)c1CC
InChIInChI=1S/C10H15NO3S/c1-3-8-9(11-4-2)6-5-7-10(8)15(12,13)14/h5-7,11H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyNSURFBTVQPPBBM-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.93
Rot. Bonds4

About 2-ethyl-3-(ethylamino)benzenesulfonic acid

2-ethyl-3-(ethylamino)benzenesulfonic acid (PubChem CID 54128758) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-ethyl-3-(ethylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-ethyl-3-(ethylamino)benzenesulfonic acid
PubChem CID54128758
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2-ethyl-3-(ethylamino)benzenesulfonic acid
SMILESCCNc1cccc(S(=O)(=O)O)c1CC
InChIInChI=1S/C10H15NO3S/c1-3-8-9(11-4-2)6-5-7-10(8)15(12,13)14/h5-7,11H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyNSURFBTVQPPBBM-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-3-(ethylamino)benzenesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(ethylamino)benzenesulfonic acid?
The IUPAC name of 2-ethyl-3-(ethylamino)benzenesulfonic acid (CID 54128758) is 2-ethyl-3-(ethylamino)benzenesulfonic acid.
What is the SMILES notation for 2-ethyl-3-(ethylamino)benzenesulfonic acid?
The canonical SMILES for 2-ethyl-3-(ethylamino)benzenesulfonic acid is CCNc1cccc(S(=O)(=O)O)c1CC.
What is the InChIKey of 2-ethyl-3-(ethylamino)benzenesulfonic acid?
The InChIKey is NSURFBTVQPPBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-3-8-9(11-4-2)6-5-7-10(8)15(12,13)14/h5-7,11H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 2-ethyl-3-(ethylamino)benzenesulfonic acid?
2-ethyl-3-(ethylamino)benzenesulfonic acid has a molecular weight of 229.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(ethylamino)benzenesulfonic acid is sourced from PubChem (CID 54128758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).