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

C18H11Cl2FN4O3S — CID 25225060

IUPAC3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C18H11Cl2FN4O3S/c19-12-6-9(29(22,27)28)7-13(20)16(12)25-17-10-3-4-23-18(26)15(10)11-5-8(21)1-2-14(11)24-17/h1-7H,(H,23,26)(H,24,25)(H2,22,27,28)
InChIKeySZAGRHNUZKSGHT-UHFFFAOYSA-N
MW453.28 g/mol
LogP3.91
Rot. Bonds3

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

3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]benzenesulfonamide (PubChem CID 25225060) has the molecular formula C18H11Cl2FN4O3S and a molecular weight of 453.28 g/mol. Its IUPAC name is 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]benzenesulfonamide
PubChem CID25225060
Molecular FormulaC18H11Cl2FN4O3S
Molecular Weight453.28 g/mol
Exact Mass451.99
IUPAC Name3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C18H11Cl2FN4O3S/c19-12-6-9(29(22,27)28)7-13(20)16(12)25-17-10-3-4-23-18(26)15(10)11-5-8(21)1-2-14(11)24-17/h1-7H,(H,23,26)(H,24,25)(H2,22,27,28)
InChIKeySZAGRHNUZKSGHT-UHFFFAOYSA-N
XLogP3.91
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 53.91
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]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]benzenesulfonamide (CID 25225060) is 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]benzenesulfonamide is NS(=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]benzenesulfonamide?
The InChIKey is SZAGRHNUZKSGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN4O3S/c19-12-6-9(29(22,27)28)7-13(20)16(12)25-17-10-3-4-23-18(26)15(10)11-5-8(21)1-2-14(11)24-17/h1-7H,(H,23,26)(H,24,25)(H2,22,27,28).
What are the key properties of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]benzenesulfonamide?
3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]benzenesulfonamide has a molecular weight of 453.28 g/mol, XLogP of 3.91, 3 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]benzenesulfonamide is sourced from PubChem (CID 25225060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).