3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide

C28H23BrN4O3S — CID 22388165

IUPAC3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)c3nc(C)n(Cc4ccc5ccccc5c4Br)c3n2)cc1
InChIInChI=1S/C28H23BrN4O3S/c1-4-19-9-13-22(14-10-19)37(35,36)32-28(34)24-15-17(2)26-27(31-24)33(18(3)30-26)16-21-12-11-20-7-5-6-8-23(20)25(21)29/h4-15H,1,16H2,2-3H3,(H,32,34)
InChIKeyVGVDKFXUHIIQQA-UHFFFAOYSA-N
MW575.49 g/mol
LogP5.77
Rot. Bonds6

About 3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide

3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 22388165) has the molecular formula C28H23BrN4O3S and a molecular weight of 575.49 g/mol. Its IUPAC name is 3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide
PubChem CID22388165
Molecular FormulaC28H23BrN4O3S
Molecular Weight575.49 g/mol
Exact Mass574.07
IUPAC Name3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)c3nc(C)n(Cc4ccc5ccccc5c4Br)c3n2)cc1
InChIInChI=1S/C28H23BrN4O3S/c1-4-19-9-13-22(14-10-19)37(35,36)32-28(34)24-15-17(2)26-27(31-24)33(18(3)30-26)16-21-12-11-20-7-5-6-8-23(20)25(21)29/h4-15H,1,16H2,2-3H3,(H,32,34)
InChIKeyVGVDKFXUHIIQQA-UHFFFAOYSA-N
XLogP5.77
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide (CID 22388165) is 3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide is C=Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)c3nc(C)n(Cc4ccc5ccccc5c4Br)c3n2)cc1.
What is the InChIKey of 3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is VGVDKFXUHIIQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN4O3S/c1-4-19-9-13-22(14-10-19)37(35,36)32-28(34)24-15-17(2)26-27(31-24)33(18(3)30-26)16-21-12-11-20-7-5-6-8-23(20)25(21)29/h4-15H,1,16H2,2-3H3,(H,32,34).
What are the key properties of 3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?
3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 575.49 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 22388165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).