3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine

C31H29N5O5S — CID 83275417

About 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine

3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine (PubChem CID 83275417) has the molecular formula C31H29N5O5S and a molecular weight of 583.67 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine
• PubChem CID: 83275417
• Molecular Formula: C31H29N5O5S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.19
• IUPAC Name: 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine
• SMILES: COc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn34)CC2)cc1
• InChI: InChI=1S/C31H29N5O5S/c1-41-27-11-13-28(14-12-27)42(39,40)34-18-16-33(17-19-34)22-29-31(23-6-3-2-4-7-23)32-30-15-10-25(21-35(29)30)24-8-5-9-26(20-24)36(37)38/h2-15,20-21H,16-19,22H2,1H3
• InChIKey: OZADOQJJHBWUIX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 110.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine?

The IUPAC name of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine (CID 83275417) is 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine.

What is the SMILES notation for 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine?

The canonical SMILES for 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine is COc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccccc4)nc4ccc(-c5cccc([N+](=O)[O-])c5)cn34)CC2)cc1.

What is the InChIKey of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine?

The InChIKey is OZADOQJJHBWUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O5S/c1-41-27-11-13-28(14-12-27)42(39,40)34-18-16-33(17-19-34)22-29-31(23-6-3-2-4-7-23)32-30-15-10-25(21-35(29)30)24-8-5-9-26(20-24)36(37)38/h2-15,20-21H,16-19,22H2,1H3.

What are the key properties of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine?

3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine has a molecular weight of 583.67 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine is sourced from PubChem (CID 83275417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).