2-amino-4-(aminomethyl)benzenesulfonic acid

C7H10N2O3S — CID 18798206

IUPAC2-amino-4-(aminomethyl)benzenesulfonic acid
SMILESNCc1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C7H10N2O3S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4,8-9H2,(H,10,11,12)
InChIKeyLTDKUDFNWBIWIO-UHFFFAOYSA-N
MW202.24 g/mol
LogP-0.03
Rot. Bonds2

About 2-amino-4-(aminomethyl)benzenesulfonic acid

2-amino-4-(aminomethyl)benzenesulfonic acid (PubChem CID 18798206) has the molecular formula C7H10N2O3S and a molecular weight of 202.24 g/mol. Its IUPAC name is 2-amino-4-(aminomethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-(aminomethyl)benzenesulfonic acid
PubChem CID18798206
Molecular FormulaC7H10N2O3S
Molecular Weight202.24 g/mol
Exact Mass202.04
IUPAC Name2-amino-4-(aminomethyl)benzenesulfonic acid
SMILESNCc1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C7H10N2O3S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4,8-9H2,(H,10,11,12)
InChIKeyLTDKUDFNWBIWIO-UHFFFAOYSA-N
XLogP-0.03
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-(aminomethyl)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-amino-4-(aminomethyl)benzenesulfonic acid?
The IUPAC name of 2-amino-4-(aminomethyl)benzenesulfonic acid (CID 18798206) is 2-amino-4-(aminomethyl)benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-(aminomethyl)benzenesulfonic acid?
The canonical SMILES for 2-amino-4-(aminomethyl)benzenesulfonic acid is NCc1ccc(S(=O)(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(aminomethyl)benzenesulfonic acid?
The InChIKey is LTDKUDFNWBIWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c8-4-5-1-2-7(6(9)3-5)13(10,11)12/h1-3H,4,8-9H2,(H,10,11,12).
What are the key properties of 2-amino-4-(aminomethyl)benzenesulfonic acid?
2-amino-4-(aminomethyl)benzenesulfonic acid has a molecular weight of 202.24 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(aminomethyl)benzenesulfonic acid is sourced from PubChem (CID 18798206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).