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

C18H10Cl2F3N3O4S — CID 11663208

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

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

4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11663208) 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-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11663208
Molecular FormulaC18H10Cl2F3N3O4S
Molecular Weight492.26 g/mol
Exact Mass490.97
IUPAC Name4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc[n+]([O-])c1)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H10Cl2F3N3O4S/c19-11-6-15(16(24-8-11)17(27)10-2-1-5-26(28)9-10)25-31(29,30)12-3-4-14(20)13(7-12)18(21,22)23/h1-9,25H
InChIKeyPFEUIWKVRIUBGH-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 11663208) is 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1ccc[n+]([O-])c1)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-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PFEUIWKVRIUBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F3N3O4S/c19-11-6-15(16(24-8-11)17(27)10-2-1-5-26(28)9-10)25-31(29,30)12-3-4-14(20)13(7-12)18(21,22)23/h1-9,25H.
What are the key properties of 4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-3-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-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11663208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).