5H-1,2-benzodiazepine-4-sulfonic acid

C9H8N2O3S — CID 87558965

IUPAC5H-1,2-benzodiazepine-4-sulfonic acid
SMILESO=S(=O)(O)C1=CN=Nc2ccccc2C1
InChIInChI=1S/C9H8N2O3S/c12-15(13,14)8-5-7-3-1-2-4-9(7)11-10-6-8/h1-4,6H,5H2,(H,12,13,14)
InChIKeyKYWUXQHCEMYFQN-UHFFFAOYSA-N
MW224.24 g/mol
LogP2.06
Rot. Bonds1

About 5H-1,2-benzodiazepine-4-sulfonic acid

5H-1,2-benzodiazepine-4-sulfonic acid (PubChem CID 87558965) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 5H-1,2-benzodiazepine-4-sulfonic acid.

Molecular Properties

Compound Name5H-1,2-benzodiazepine-4-sulfonic acid
PubChem CID87558965
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name5H-1,2-benzodiazepine-4-sulfonic acid
SMILESO=S(=O)(O)C1=CN=Nc2ccccc2C1
InChIInChI=1S/C9H8N2O3S/c12-15(13,14)8-5-7-3-1-2-4-9(7)11-10-6-8/h1-4,6H,5H2,(H,12,13,14)
InChIKeyKYWUXQHCEMYFQN-UHFFFAOYSA-N
XLogP2.06
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3H-indazole;methane
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bicyclo[4.1.0]hepta-1,3,5-triene;hydroxy-methyl-oxophosphanium
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Frequently Asked Questions

What is the IUPAC name of 5H-1,2-benzodiazepine-4-sulfonic acid?
The IUPAC name of 5H-1,2-benzodiazepine-4-sulfonic acid (CID 87558965) is 5H-1,2-benzodiazepine-4-sulfonic acid.
What is the SMILES notation for 5H-1,2-benzodiazepine-4-sulfonic acid?
The canonical SMILES for 5H-1,2-benzodiazepine-4-sulfonic acid is O=S(=O)(O)C1=CN=Nc2ccccc2C1.
What is the InChIKey of 5H-1,2-benzodiazepine-4-sulfonic acid?
The InChIKey is KYWUXQHCEMYFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c12-15(13,14)8-5-7-3-1-2-4-9(7)11-10-6-8/h1-4,6H,5H2,(H,12,13,14).
What are the key properties of 5H-1,2-benzodiazepine-4-sulfonic acid?
5H-1,2-benzodiazepine-4-sulfonic acid has a molecular weight of 224.24 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,2-benzodiazepine-4-sulfonic acid is sourced from PubChem (CID 87558965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).