Diseptal B

C₁₃H₁₅N₃O₄S₂ — CID 22174198

About Diseptal B

Diseptal B (PubChem CID 22174198) has the molecular formula C₁₃H₁₅N₃O₄S₂ and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-amino-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: Diseptal B
• PubChem CID: 22174198
• Molecular Formula: C₁₃H₁₅N₃O₄S₂
• Molecular Weight: 341.41 g/mol
• Exact Mass: 341.05
• IUPAC Name: 4-amino-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C13H15N3O4S2/c1-15-21(17,18)12-8-4-11(5-9-12)16-22(19,20)13-6-2-10(14)3-7-13/h2-9,15-16H,14H2,1H3
• InChIKey: VJUSDOIKMJHJPN-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Diseptal B ?

The IUPAC name of Diseptal B (CID 22174198) is 4-amino-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide.

What is the SMILES notation for Diseptal B ?

The canonical SMILES for Diseptal B is CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1.

What is the InChIKey of Diseptal B ?

The InChIKey is VJUSDOIKMJHJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S2/c1-15-21(17,18)12-8-4-11(5-9-12)16-22(19,20)13-6-2-10(14)3-7-13/h2-9,15-16H,14H2,1H3.

What are the key properties of Diseptal B ?

Diseptal B has a molecular weight of 341.41 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Diseptal B is sourced from PubChem (CID 22174198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22174198 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3781 — approved-drug record (CC BY-SA 4.0)

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