N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide

C21H20N4O3S — CID 53022613

IUPACN-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2ccccc2)c1
InChIInChI=1S/C21H20N4O3S/c1-28-17-9-5-10-18(13-17)29(26,27)23-14-20-24-19-11-6-12-22-21(19)25(20)15-16-7-3-2-4-8-16/h2-13,23H,14-15H2,1H3
InChIKeyYTVOECACURCMBF-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.97
Rot. Bonds7

About N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide

N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide (PubChem CID 53022613) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide
PubChem CID53022613
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2ccccc2)c1
InChIInChI=1S/C21H20N4O3S/c1-28-17-9-5-10-18(13-17)29(26,27)23-14-20-24-19-11-6-12-22-21(19)25(20)15-16-7-3-2-4-8-16/h2-13,23H,14-15H2,1H3
InChIKeyYTVOECACURCMBF-UHFFFAOYSA-N
XLogP2.97
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide?
The IUPAC name of N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide (CID 53022613) is N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2ccccc2)c1.
What is the InChIKey of N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide?
The InChIKey is YTVOECACURCMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-28-17-9-5-10-18(13-17)29(26,27)23-14-20-24-19-11-6-12-22-21(19)25(20)15-16-7-3-2-4-8-16/h2-13,23H,14-15H2,1H3.
What are the key properties of N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide?
N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 53022613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).