ZYWVVKSRPQNVSB-UHFFFAOYSA-N

C₁₉H₁₂Cl₂F₃N₃O₄S — CID 11663433

About ZYWVVKSRPQNVSB-UHFFFAOYSA-N

ZYWVVKSRPQNVSB-UHFFFAOYSA-N (PubChem CID 11663433) has the molecular formula C₁₉H₁₂Cl₂F₃N₃O₄S and a molecular weight of 506.29 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: ZYWVVKSRPQNVSB-UHFFFAOYSA-N
• PubChem CID: 11663433
• Molecular Formula: C₁₉H₁₂Cl₂F₃N₃O₄S
• Molecular Weight: 506.29 g/mol
• Exact Mass: 504.99
• IUPAC Name: 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: Cc1cc(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc[n+]1[O-]
• InChI: InChI=1S/C19H12Cl2F3N3O4S/c1-10-6-11(4-5-27(10)29)18(28)17-16(7-12(20)9-25-17)26-32(30,31)13-2-3-15(21)14(8-13)19(22,23)24/h2-9,26H,1H3
• InChIKey: ZYWVVKSRPQNVSB-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.29
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ZYWVVKSRPQNVSB-UHFFFAOYSA-N?

The IUPAC name of ZYWVVKSRPQNVSB-UHFFFAOYSA-N (CID 11663433) is 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for ZYWVVKSRPQNVSB-UHFFFAOYSA-N?

The canonical SMILES for ZYWVVKSRPQNVSB-UHFFFAOYSA-N is Cc1cc(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc[n+]1[O-].

What is the InChIKey of ZYWVVKSRPQNVSB-UHFFFAOYSA-N?

The InChIKey is ZYWVVKSRPQNVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N3O4S/c1-10-6-11(4-5-27(10)29)18(28)17-16(7-12(20)9-25-17)26-32(30,31)13-2-3-15(21)14(8-13)19(22,23)24/h2-9,26H,1H3.

What are the key properties of ZYWVVKSRPQNVSB-UHFFFAOYSA-N?

ZYWVVKSRPQNVSB-UHFFFAOYSA-N has a molecular weight of 506.29 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ZYWVVKSRPQNVSB-UHFFFAOYSA-N is sourced from PubChem (CID 11663433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11663433 — identifiers, structure, computed properties (public domain)

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