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

C27H21ClN4O5S — CID 3976896

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

[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate (PubChem CID 3976896) has the molecular formula C27H21ClN4O5S and a molecular weight of 549.01 g/mol. Its IUPAC name is [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
• PubChem CID: 3976896
• Molecular Formula: C27H21ClN4O5S
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.09
• IUPAC Name: [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
• SMILES: Cc1ccn2c(NCc3ccccc3)c(-c3cccc(OS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)nc2c1
• InChI: InChI=1S/C27H21ClN4O5S/c1-18-12-13-31-25(14-18)30-26(27(31)29-17-19-6-3-2-4-7-19)20-8-5-9-21(15-20)37-38(35,36)22-10-11-23(28)24(16-22)32(33)34/h2-16,29H,17H2,1H3
• InChIKey: FQOPTYFVAOCTKT-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 115.84 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	549.01
LogP ≤ 5	6.25
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 [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate?

The IUPAC name of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate (CID 3976896) is [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate.

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

The canonical SMILES for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate is Cc1ccn2c(NCc3ccccc3)c(-c3cccc(OS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)nc2c1.

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

The InChIKey is FQOPTYFVAOCTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O5S/c1-18-12-13-31-25(14-18)30-26(27(31)29-17-19-6-3-2-4-7-19)20-8-5-9-21(15-20)37-38(35,36)22-10-11-23(28)24(16-22)32(33)34/h2-16,29H,17H2,1H3.

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

[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate has a molecular weight of 549.01 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate is sourced from PubChem (CID 3976896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).