N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide

C26H23N3O3S — CID 56926475

IUPACN-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide
SMILESCC1(C)C=Cc2nc(CN(c3ccccc3)S(=O)(=O)c3cccc4cccnc34)ccc2O1
InChIInChI=1S/C26H23N3O3S/c1-26(2)16-15-22-23(32-26)14-13-20(28-22)18-29(21-10-4-3-5-11-21)33(30,31)24-12-6-8-19-9-7-17-27-25(19)24/h3-17H,18H2,1-2H3
InChIKeyMKWIPRORQSLGLB-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.21
Rot. Bonds5

About N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide

N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide (PubChem CID 56926475) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide
PubChem CID56926475
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC NameN-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide
SMILESCC1(C)C=Cc2nc(CN(c3ccccc3)S(=O)(=O)c3cccc4cccnc34)ccc2O1
InChIInChI=1S/C26H23N3O3S/c1-26(2)16-15-22-23(32-26)14-13-20(28-22)18-29(21-10-4-3-5-11-21)33(30,31)24-12-6-8-19-9-7-17-27-25(19)24/h3-17H,18H2,1-2H3
InChIKeyMKWIPRORQSLGLB-UHFFFAOYSA-N
XLogP5.21
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide?
The IUPAC name of N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide (CID 56926475) is N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide.
What is the SMILES notation for N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide?
The canonical SMILES for N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide is CC1(C)C=Cc2nc(CN(c3ccccc3)S(=O)(=O)c3cccc4cccnc34)ccc2O1.
What is the InChIKey of N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide?
The InChIKey is MKWIPRORQSLGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-26(2)16-15-22-23(32-26)14-13-20(28-22)18-29(21-10-4-3-5-11-21)33(30,31)24-12-6-8-19-9-7-17-27-25(19)24/h3-17H,18H2,1-2H3.
What are the key properties of N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide?
N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide has a molecular weight of 457.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N-phenylquinoline-8-sulfonamide is sourced from PubChem (CID 56926475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).