N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide

C26H20BrClN4O4S2 — CID 22388539

About N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide

N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 22388539) has the molecular formula C26H20BrClN4O4S2 and a molecular weight of 631.96 g/mol. Its IUPAC name is N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
• PubChem CID: 22388539
• Molecular Formula: C26H20BrClN4O4S2
• Molecular Weight: 631.96 g/mol
• Exact Mass: 629.98
• IUPAC Name: N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
• SMILES: Cc1nc2ccc(C(=O)NS(=O)(=O)c3ccc(Br)s3)nc2n1Cc1ccc(COc2ccccc2)cc1Cl
• InChI: InChI=1S/C26H20BrClN4O4S2/c1-16-29-21-9-10-22(26(33)31-38(34,35)24-12-11-23(27)37-24)30-25(21)32(16)14-18-8-7-17(13-20(18)28)15-36-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,31,33)
• InChIKey: ZIFGMSQBEIVMKR-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.96
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide?

The IUPAC name of N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide (CID 22388539) is N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide.

What is the SMILES notation for N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide?

The canonical SMILES for N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide is Cc1nc2ccc(C(=O)NS(=O)(=O)c3ccc(Br)s3)nc2n1Cc1ccc(COc2ccccc2)cc1Cl.

What is the InChIKey of N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide?

The InChIKey is ZIFGMSQBEIVMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN4O4S2/c1-16-29-21-9-10-22(26(33)31-38(34,35)24-12-11-23(27)37-24)30-25(21)32(16)14-18-8-7-17(13-20(18)28)15-36-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,31,33).

What are the key properties of N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide?

N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 631.96 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 22388539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).