4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid

C13H11N3O4S — CID 18941520

IUPAC4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid
SMILESNc1ccc2c(c1)[nH]c(=O)n2-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H11N3O4S/c14-8-1-6-12-11(7-8)15-13(17)16(12)9-2-4-10(5-3-9)21(18,19)20/h1-7H,14H2,(H,15,17)(H,18,19,20)
InChIKeyFAAAWHXCUGTPPU-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.15
Rot. Bonds2

About 4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid

4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid (PubChem CID 18941520) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is 4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid
PubChem CID18941520
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid
SMILESNc1ccc2c(c1)[nH]c(=O)n2-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H11N3O4S/c14-8-1-6-12-11(7-8)15-13(17)16(12)9-2-4-10(5-3-9)21(18,19)20/h1-7H,14H2,(H,15,17)(H,18,19,20)
InChIKeyFAAAWHXCUGTPPU-UHFFFAOYSA-N
XLogP1.15
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5-amino-2-oxo-3H-benzimidazol-1-yl)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 4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid?
The IUPAC name of 4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid (CID 18941520) is 4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid?
The canonical SMILES for 4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid is Nc1ccc2c(c1)[nH]c(=O)n2-c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid?
The InChIKey is FAAAWHXCUGTPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c14-8-1-6-12-11(7-8)15-13(17)16(12)9-2-4-10(5-3-9)21(18,19)20/h1-7H,14H2,(H,15,17)(H,18,19,20).
What are the key properties of 4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid?
4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid has a molecular weight of 305.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid is sourced from PubChem (CID 18941520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).