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

C18H10Cl2F3N3O4S — CID 11562266

IUPAC4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1cc[n+]([O-])cc1)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H10Cl2F3N3O4S/c19-11-7-15(16(24-9-11)17(27)10-3-5-26(28)6-4-10)25-31(29,30)12-1-2-14(20)13(8-12)18(21,22)23/h1-9,25H
InChIKeyQCQXCBUXLQFMLG-UHFFFAOYSA-N
MW492.26 g/mol
LogP4.07
Rot. Bonds5

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

4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11562266) has the molecular formula C18H10Cl2F3N3O4S and a molecular weight of 492.26 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11562266
Molecular FormulaC18H10Cl2F3N3O4S
Molecular Weight492.26 g/mol
Exact Mass490.97
IUPAC Name4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1cc[n+]([O-])cc1)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H10Cl2F3N3O4S/c19-11-7-15(16(24-9-11)17(27)10-3-5-26(28)6-4-10)25-31(29,30)12-1-2-14(20)13(8-12)18(21,22)23/h1-9,25H
InChIKeyQCQXCBUXLQFMLG-UHFFFAOYSA-N
XLogP4.07
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US9394307, 4-chloro-N-(2-{5-methoxy-1H,3aH,7aH-pyrrolo[2,3-b]pyridine-4-carbonyl}-5-methylpyridin-3-yl)-3-(trifluoromethyl)benzene-1-sulfonamide
CID 57870811
US9394307, N-(2-{1H,3aH,7aH-pyrrolo[2,3-b]pyridine-4-carbonyl}-5-chloropyridin-3-yl)-4-chloro-3-(trifluoromethyl)benzene-1-sulfonamide
CID 57870818
4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11497499
4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11497819
4-chloro-N-[5-chloro-2-(3-methylbenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554926
4-Chloro-N-[5-chloro-2-(2-methyl-pyridine-3-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11554943
4-Chloro-N-[5-chloro-2-(6-methyl-pyridine-3-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11554944
4-chloro-N-[5-chloro-2-(2-fluorobenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554992
4-chloro-N-[5-chloro-2-(3-methylsulfonylbenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11555803
4-chloro-N-[5-chloro-2-(3-chlorobenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11577085
4-chloro-N-[5-chloro-2-(morpholine-4-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11583895
4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11584262

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 11562266) is 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1cc[n+]([O-])cc1)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QCQXCBUXLQFMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F3N3O4S/c19-11-7-15(16(24-9-11)17(27)10-3-5-26(28)6-4-10)25-31(29,30)12-1-2-14(20)13(8-12)18(21,22)23/h1-9,25H.
What are the key properties of 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 492.26 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11562266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).