11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine

C28H20BrN3O2S — CID 162673374

IUPAC11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine
SMILESCc1ccc(S(=O)(=O)N2Cc3c(nc4c(Br)ccnc4c3-c3ccccc3)-c3ccccc32)cc1
InChIInChI=1S/C28H20BrN3O2S/c1-18-11-13-20(14-12-18)35(33,34)32-17-22-25(19-7-3-2-4-8-19)28-27(23(29)15-16-30-28)31-26(22)21-9-5-6-10-24(21)32/h2-16H,17H2,1H3
InChIKeyJATIRDZKIFYCTL-UHFFFAOYSA-N
MW542.46 g/mol
LogP6.74
Rot. Bonds3

About 11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine

11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine (PubChem CID 162673374) has the molecular formula C28H20BrN3O2S and a molecular weight of 542.46 g/mol. Its IUPAC name is 11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine.

Molecular Properties

Compound Name11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine
PubChem CID162673374
Molecular FormulaC28H20BrN3O2S
Molecular Weight542.46 g/mol
Exact Mass541.05
IUPAC Name11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine
SMILESCc1ccc(S(=O)(=O)N2Cc3c(nc4c(Br)ccnc4c3-c3ccccc3)-c3ccccc32)cc1
InChIInChI=1S/C28H20BrN3O2S/c1-18-11-13-20(14-12-18)35(33,34)32-17-22-25(19-7-3-2-4-8-19)28-27(23(29)15-16-30-28)31-26(22)21-9-5-6-10-24(21)32/h2-16H,17H2,1H3
InChIKeyJATIRDZKIFYCTL-UHFFFAOYSA-N
XLogP6.74
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine?
The IUPAC name of 11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine (CID 162673374) is 11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine.
What is the SMILES notation for 11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine?
The canonical SMILES for 11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine is Cc1ccc(S(=O)(=O)N2Cc3c(nc4c(Br)ccnc4c3-c3ccccc3)-c3ccccc32)cc1.
What is the InChIKey of 11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine?
The InChIKey is JATIRDZKIFYCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN3O2S/c1-18-11-13-20(14-12-18)35(33,34)32-17-22-25(19-7-3-2-4-8-19)28-27(23(29)15-16-30-28)31-26(22)21-9-5-6-10-24(21)32/h2-16H,17H2,1H3.
What are the key properties of 11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine?
11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine has a molecular weight of 542.46 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine is sourced from PubChem (CID 162673374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).