3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide

C22H19Cl2FN4O3S — CID 25226030

IUPAC3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C22H19Cl2FN4O3S/c1-11(2)10-27-33(31,32)13-8-16(23)20(17(24)9-13)29-21-14-5-6-26-22(30)19(14)15-7-12(25)3-4-18(15)28-21/h3-9,11,27H,10H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyDJUUUMPMVIOJBI-UHFFFAOYSA-N
MW509.39 g/mol
LogP5.20
Rot. Bonds6

About 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide

3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 25226030) has the molecular formula C22H19Cl2FN4O3S and a molecular weight of 509.39 g/mol. Its IUPAC name is 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID25226030
Molecular FormulaC22H19Cl2FN4O3S
Molecular Weight509.39 g/mol
Exact Mass508.05
IUPAC Name3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C22H19Cl2FN4O3S/c1-11(2)10-27-33(31,32)13-8-16(23)20(17(24)9-13)29-21-14-5-6-26-22(30)19(14)15-7-12(25)3-4-18(15)28-21/h3-9,11,27H,10H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyDJUUUMPMVIOJBI-UHFFFAOYSA-N
XLogP5.20
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 55.20
H-Bond Donors ≤ 53
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 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide (CID 25226030) is 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is DJUUUMPMVIOJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O3S/c1-11(2)10-27-33(31,32)13-8-16(23)20(17(24)9-13)29-21-14-5-6-26-22(30)19(14)15-7-12(25)3-4-18(15)28-21/h3-9,11,27H,10H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide?
3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 509.39 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 25226030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).