Trichlormethiazide

C₈H₈Cl₃N₃O₄S₂ — CID 5560

About Trichlormethiazide

Trichlormethiazide (PubChem CID 5560) has the molecular formula C₈H₈Cl₃N₃O₄S₂ and a molecular weight of 380.66 g/mol. Its IUPAC name is 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

• Compound Name: Trichlormethiazide
• PubChem CID: 5560
• Molecular Formula: C₈H₈Cl₃N₃O₄S₂
• Molecular Weight: 380.66 g/mol
• Exact Mass: 378.90
• IUPAC Name: 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
• SMILES: NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
• InChI: InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)
• InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.66
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Trichlormethiazide?

The IUPAC name of Trichlormethiazide (CID 5560) is 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

What is the SMILES notation for Trichlormethiazide?

The canonical SMILES for Trichlormethiazide is NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O.

What is the InChIKey of Trichlormethiazide?

The InChIKey is LMJSLTNSBFUCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16).

What are the key properties of Trichlormethiazide?

Trichlormethiazide has a molecular weight of 380.66 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Trichlormethiazide is sourced from PubChem (CID 5560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5560 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2733 — approved-drug record (CC BY-SA 4.0)

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