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

C23H17BrCl2N6O3S — CID 59436113

IUPAC4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
SMILESCn1ccnc1CNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(Br)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C23H17BrCl2N6O3S/c1-32-7-6-27-19(32)11-29-36(34,35)13-9-16(25)21(17(26)10-13)31-22-14-4-5-28-23(33)20(14)15-8-12(24)2-3-18(15)30-22/h2-10,29H,11H2,1H3,(H,28,33)(H,30,31)
InChIKeyGXRGDMYVDYPNCP-UHFFFAOYSA-N
MW608.31 g/mol
LogP5.10
Rot. Bonds6

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

4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (PubChem CID 59436113) has the molecular formula C23H17BrCl2N6O3S and a molecular weight of 608.31 g/mol. Its IUPAC name is 4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
PubChem CID59436113
Molecular FormulaC23H17BrCl2N6O3S
Molecular Weight608.31 g/mol
Exact Mass605.96
IUPAC Name4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
SMILESCn1ccnc1CNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(Br)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C23H17BrCl2N6O3S/c1-32-7-6-27-19(32)11-29-36(34,35)13-9-16(25)21(17(26)10-13)31-22-14-4-5-28-23(33)20(14)15-8-12(24)2-3-18(15)30-22/h2-10,29H,11H2,1H3,(H,28,33)(H,30,31)
InChIKeyGXRGDMYVDYPNCP-UHFFFAOYSA-N
XLogP5.10
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.31
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (CID 59436113) is 4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is Cn1ccnc1CNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(Br)cc3c3c(=O)[nH]ccc23)c(Cl)c1.
What is the InChIKey of 4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is GXRGDMYVDYPNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2N6O3S/c1-32-7-6-27-19(32)11-29-36(34,35)13-9-16(25)21(17(26)10-13)31-22-14-4-5-28-23(33)20(14)15-8-12(24)2-3-18(15)30-22/h2-10,29H,11H2,1H3,(H,28,33)(H,30,31).
What are the key properties of 4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 608.31 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-bromo-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-3,5-dichloro-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 59436113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).