4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C40H28Cl4F6N6O9S2 — CID 157052672

About 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 157052672) has the molecular formula C40H28Cl4F6N6O9S2 and a molecular weight of 1056.63 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 157052672
• Molecular Formula: C40H28Cl4F6N6O9S2
• Molecular Weight: 1056.63 g/mol
• Exact Mass: 1054.00
• IUPAC Name: 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: COCN(c1cc(Cl)cnc1C(=O)c1cc[n+]([O-])c(C)c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.Cc1cc(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc[n+]1[O-]
• InChI: InChI=1S/C21H16Cl2F3N3O5S.C19H12Cl2F3N3O4S/c1-12-7-13(5-6-28(12)31)20(30)19-18(8-14(22)10-27-19)29(11-34-2)35(32,33)15-3-4-17(23)16(9-15)21(24,25)26;1-10-6-11(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/h3-10H,11H2,1-2H3;2-9,26H,1H3
• InChIKey: AAJVNKFGVLBJQT-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 206.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.63
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 157052672) is 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;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 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(Cl)cnc1C(=O)c1cc[n+]([O-])c(C)c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.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 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is AAJVNKFGVLBJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O5S.C19H12Cl2F3N3O4S/c1-12-7-13(5-6-28(12)31)20(30)19-18(8-14(22)10-27-19)29(11-34-2)35(32,33)15-3-4-17(23)16(9-15)21(24,25)26;1-10-6-11(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/h3-10H,11H2,1-2H3;2-9,26H,1H3.

What are the key properties of 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1056.63 g/mol, XLogP of 8.76, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 157052672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).