methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate

C33H31N5O6S — CID 91634339

About methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate

methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate (PubChem CID 91634339) has the molecular formula C33H31N5O6S and a molecular weight of 625.71 g/mol. Its IUPAC name is methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate
• PubChem CID: 91634339
• Molecular Formula: C33H31N5O6S
• Molecular Weight: 625.71 g/mol
• Exact Mass: 625.20
• IUPAC Name: methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate
• SMILES: COC(=O)c1ccccc1CS(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn23)CC1
• InChI: InChI=1S/C33H31N5O6S/c1-44-33(39)29-13-6-5-10-27(29)23-45(42,43)36-18-16-35(17-19-36)22-30-32(24-8-3-2-4-9-24)34-31-15-14-26(21-37(30)31)25-11-7-12-28(20-25)38(40)41/h2-15,20-21H,16-19,22-23H2,1H3
• InChIKey: DPQVEETXEYHMTQ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 127.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate?

The IUPAC name of methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate (CID 91634339) is methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate.

What is the SMILES notation for methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate?

The canonical SMILES for methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn23)CC1.

What is the InChIKey of methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate?

The InChIKey is DPQVEETXEYHMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O6S/c1-44-33(39)29-13-6-5-10-27(29)23-45(42,43)36-18-16-35(17-19-36)22-30-32(24-8-3-2-4-9-24)34-31-15-14-26(21-37(30)31)25-11-7-12-28(20-25)38(40)41/h2-15,20-21H,16-19,22-23H2,1H3.

What are the key properties of methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate?

methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate has a molecular weight of 625.71 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate is sourced from PubChem (CID 91634339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).