2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine

C23H21BrN5O3S2- — CID 66547803

About 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine

2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine (PubChem CID 66547803) has the molecular formula C23H21BrN5O3S2- and a molecular weight of 559.49 g/mol. Its IUPAC name is 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine
• PubChem CID: 66547803
• Molecular Formula: C23H21BrN5O3S2-
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.03
• IUPAC Name: 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine
• SMILES: Cc1cc(C)c(-n2c(SCC(=O)Nc3ccc(NS(=O)[O-])cc3Br)nc3cnccc32)c(C)c1
• InChI: InChI=1S/C23H22BrN5O3S2/c1-13-8-14(2)22(15(3)9-13)29-20-6-7-25-11-19(20)27-23(29)33-12-21(30)26-18-5-4-16(10-17(18)24)28-34(31)32/h4-11,28H,12H2,1-3H3,(H,26,30)(H,31,32)/p-1
• InChIKey: XIROMAJDQBHGPU-UHFFFAOYSA-M
• XLogP: 5.05
• TPSA: 111.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine?

The IUPAC name of 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine (CID 66547803) is 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine is Cc1cc(C)c(-n2c(SCC(=O)Nc3ccc(NS(=O)[O-])cc3Br)nc3cnccc32)c(C)c1.

What is the InChIKey of 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine?

The InChIKey is XIROMAJDQBHGPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22BrN5O3S2/c1-13-8-14(2)22(15(3)9-13)29-20-6-7-25-11-19(20)27-23(29)33-12-21(30)26-18-5-4-16(10-17(18)24)28-34(31)32/h4-11,28H,12H2,1-3H3,(H,26,30)(H,31,32)/p-1.

What are the key properties of 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine?

2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine has a molecular weight of 559.49 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-bromo-4-(sulfinatoamino)anilino]-2-oxoethyl]sulfanyl-1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 66547803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).