3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide

C28H23BrN4O3S — CID 22387811

IUPAC3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCc1cc(C(=O)NS(=O)(=O)/C=C/c2ccccc2)nc2c1nc(C)n2Cc1ccc2ccccc2c1Br
InChIInChI=1S/C28H23BrN4O3S/c1-18-16-24(28(34)32-37(35,36)15-14-20-8-4-3-5-9-20)31-27-26(18)30-19(2)33(27)17-22-13-12-21-10-6-7-11-23(21)25(22)29/h3-16H,17H2,1-2H3,(H,32,34)/b15-14+
InChIKeyHBYVTHQNCONCEK-CCEZHUSRSA-N
MW575.49 g/mol
LogP5.74
Rot. Bonds6

About 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide

3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 22387811) has the molecular formula C28H23BrN4O3S and a molecular weight of 575.49 g/mol. Its IUPAC name is 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide
PubChem CID22387811
Molecular FormulaC28H23BrN4O3S
Molecular Weight575.49 g/mol
Exact Mass574.07
IUPAC Name3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCc1cc(C(=O)NS(=O)(=O)/C=C/c2ccccc2)nc2c1nc(C)n2Cc1ccc2ccccc2c1Br
InChIInChI=1S/C28H23BrN4O3S/c1-18-16-24(28(34)32-37(35,36)15-14-20-8-4-3-5-9-20)31-27-26(18)30-19(2)33(27)17-22-13-12-21-10-6-7-11-23(21)25(22)29/h3-16H,17H2,1-2H3,(H,32,34)/b15-14+
InChIKeyHBYVTHQNCONCEK-CCEZHUSRSA-N
XLogP5.74
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 ≤ 55.74
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]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide (CID 22387811) is 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide is Cc1cc(C(=O)NS(=O)(=O)/C=C/c2ccccc2)nc2c1nc(C)n2Cc1ccc2ccccc2c1Br.
What is the InChIKey of 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is HBYVTHQNCONCEK-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H23BrN4O3S/c1-18-16-24(28(34)32-37(35,36)15-14-20-8-4-3-5-9-20)31-27-26(18)30-19(2)33(27)17-22-13-12-21-10-6-7-11-23(21)25(22)29/h3-16H,17H2,1-2H3,(H,32,34)/b15-14+.
What are the key properties of 3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
3-[(1-bromonaphthalen-2-yl)methyl]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 575.49 g/mol, XLogP of 5.74, 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]-2,7-dimethyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 22387811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).