[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate

C27H22N4O5S — CID 4000156

About [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate

[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 4000156) has the molecular formula C27H22N4O5S and a molecular weight of 514.56 g/mol. Its IUPAC name is [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate
• PubChem CID: 4000156
• Molecular Formula: C27H22N4O5S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.13
• IUPAC Name: [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate
• SMILES: Cc1ccn2c(NCc3ccccc3)c(-c3ccccc3OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1
• InChI: InChI=1S/C27H22N4O5S/c1-19-15-16-30-25(17-19)29-26(27(30)28-18-20-7-3-2-4-8-20)23-9-5-6-10-24(23)36-37(34,35)22-13-11-21(12-14-22)31(32)33/h2-17,28H,18H2,1H3
• InChIKey: GNYJICDNEBRVAM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate?

The IUPAC name of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate (CID 4000156) is [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate.

What is the SMILES notation for [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate?

The canonical SMILES for [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate is Cc1ccn2c(NCc3ccccc3)c(-c3ccccc3OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1.

What is the InChIKey of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate?

The InChIKey is GNYJICDNEBRVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5S/c1-19-15-16-30-25(17-19)29-26(27(30)28-18-20-7-3-2-4-8-20)23-9-5-6-10-24(23)36-37(34,35)22-13-11-21(12-14-22)31(32)33/h2-17,28H,18H2,1H3.

What are the key properties of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate?

[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 514.56 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 4000156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).