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

C24H23ClN4O5S — CID 3988232

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

[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate (PubChem CID 3988232) has the molecular formula C24H23ClN4O5S and a molecular weight of 514.99 g/mol. Its IUPAC name is [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
• PubChem CID: 3988232
• Molecular Formula: C24H23ClN4O5S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.11
• IUPAC Name: [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
• SMILES: Cc1ccn2c(NC(C)(C)C)c(-c3cccc(OS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)nc2c1
• InChI: InChI=1S/C24H23ClN4O5S/c1-15-10-11-28-21(12-15)26-22(23(28)27-24(2,3)4)16-6-5-7-17(13-16)34-35(32,33)18-8-9-19(25)20(14-18)29(30)31/h5-14,27H,1-4H3
• InChIKey: SAVRHDCFJOHZPK-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	5.85
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-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate?

The IUPAC name of [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate (CID 3988232) is [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate.

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

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

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

The InChIKey is SAVRHDCFJOHZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O5S/c1-15-10-11-28-21(12-15)26-22(23(28)27-24(2,3)4)16-6-5-7-17(13-16)34-35(32,33)18-8-9-19(25)20(14-18)29(30)31/h5-14,27H,1-4H3.

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

[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate has a molecular weight of 514.99 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate is sourced from PubChem (CID 3988232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).