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

C32H28F3N5O5S — CID 83275577

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

3-[[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine (PubChem CID 83275577) has the molecular formula C32H28F3N5O5S and a molecular weight of 651.67 g/mol. Its IUPAC name is 3-[[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 3-[[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
• PubChem CID: 83275577
• Molecular Formula: C32H28F3N5O5S
• Molecular Weight: 651.67 g/mol
• Exact Mass: 651.18
• IUPAC Name: 3-[[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
• SMILES: COc1ccccc1S(=O)(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn23)CC1
• InChI: InChI=1S/C32H28F3N5O5S/c1-45-28-10-2-3-11-29(28)46(43,44)38-16-14-37(15-17-38)21-27-31(23-7-5-9-26(19-23)40(41)42)36-30-13-12-24(20-39(27)30)22-6-4-8-25(18-22)32(33,34)35/h2-13,18-20H,14-17,21H2,1H3
• InChIKey: QCMHJPLFADPGGG-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 110.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.67
LogP ≤ 5	6.11
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-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine?

The IUPAC name of 3-[[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine (CID 83275577) is 3-[[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine.

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

The canonical SMILES for 3-[[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine is COc1ccccc1S(=O)(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn23)CC1.

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

The InChIKey is QCMHJPLFADPGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O5S/c1-45-28-10-2-3-11-29(28)46(43,44)38-16-14-37(15-17-38)21-27-31(23-7-5-9-26(19-23)40(41)42)36-30-13-12-24(20-39(27)30)22-6-4-8-25(18-22)32(33,34)35/h2-13,18-20H,14-17,21H2,1H3.

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

3-[[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine has a molecular weight of 651.67 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 83275577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).