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

C19H12Cl2F3N3O4S — CID 11584262

IUPAC4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1c(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc[n+]1[O-]
InChIInChI=1S/C19H12Cl2F3N3O4S/c1-10-13(3-2-6-27(10)29)18(28)17-16(7-11(20)9-25-17)26-32(30,31)12-4-5-15(21)14(8-12)19(22,23)24/h2-9,26H,1H3
InChIKeyJEXFFYDNZHQTQZ-UHFFFAOYSA-N
MW506.29 g/mol
LogP4.38
Rot. Bonds5

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

4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11584262) 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-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11584262
Molecular FormulaC19H12Cl2F3N3O4S
Molecular Weight506.29 g/mol
Exact Mass504.99
IUPAC Name4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1c(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc[n+]1[O-]
InChIInChI=1S/C19H12Cl2F3N3O4S/c1-10-13(3-2-6-27(10)29)18(28)17-16(7-11(20)9-25-17)26-32(30,31)12-4-5-15(21)14(8-12)19(22,23)24/h2-9,26H,1H3
InChIKeyJEXFFYDNZHQTQZ-UHFFFAOYSA-N
XLogP4.38
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.29
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 11584262) is 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1c(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc[n+]1[O-].
What is the InChIKey of 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JEXFFYDNZHQTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N3O4S/c1-10-13(3-2-6-27(10)29)18(28)17-16(7-11(20)9-25-17)26-32(30,31)12-4-5-15(21)14(8-12)19(22,23)24/h2-9,26H,1H3.
What are the key properties of 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide 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 4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11584262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).