5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one

C19H13ClFN3O3S — CID 25225848

IUPAC5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
SMILESCS(=O)(=O)c1ccc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c1
InChIInChI=1S/C19H13ClFN3O3S/c1-28(26,27)11-3-4-14(20)16(9-11)24-18-12-6-7-22-19(25)17(12)13-8-10(21)2-5-15(13)23-18/h2-9H,1H3,(H,22,25)(H,23,24)
InChIKeyDHYFMUIKCIRVHM-UHFFFAOYSA-N
MW417.85 g/mol
LogP4.02
Rot. Bonds3

About 5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one

5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one (PubChem CID 25225848) has the molecular formula C19H13ClFN3O3S and a molecular weight of 417.85 g/mol. Its IUPAC name is 5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one.

Molecular Properties

Compound Name5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
PubChem CID25225848
Molecular FormulaC19H13ClFN3O3S
Molecular Weight417.85 g/mol
Exact Mass417.04
IUPAC Name5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
SMILESCS(=O)(=O)c1ccc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c1
InChIInChI=1S/C19H13ClFN3O3S/c1-28(26,27)11-3-4-14(20)16(9-11)24-18-12-6-7-22-19(25)17(12)13-8-10(21)2-5-15(13)23-18/h2-9H,1H3,(H,22,25)(H,23,24)
InChIKeyDHYFMUIKCIRVHM-UHFFFAOYSA-N
XLogP4.02
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The IUPAC name of 5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one (CID 25225848) is 5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one.
What is the SMILES notation for 5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The canonical SMILES for 5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one is CS(=O)(=O)c1ccc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c1.
What is the InChIKey of 5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The InChIKey is DHYFMUIKCIRVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O3S/c1-28(26,27)11-3-4-14(20)16(9-11)24-18-12-6-7-22-19(25)17(12)13-8-10(21)2-5-15(13)23-18/h2-9H,1H3,(H,22,25)(H,23,24).
What are the key properties of 5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one has a molecular weight of 417.85 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one is sourced from PubChem (CID 25225848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).