N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide

C31H33N4O4S+ — CID 170349838

About N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide

N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 170349838) has the molecular formula C31H33N4O4S+ and a molecular weight of 557.70 g/mol. Its IUPAC name is N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 170349838
• Molecular Formula: C31H33N4O4S+
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.22
• IUPAC Name: N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide
• SMILES: C[n+]1cc(O)cc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)Cc4ccccc4)cc3)CC2)c1
• InChI: InChI=1S/C31H32N4O4S/c1-33-20-27(19-29(36)22-33)30-10-6-5-9-26(30)21-34-15-17-35(18-16-34)28-13-11-25(12-14-28)31(37)32-40(38,39)23-24-7-3-2-4-8-24/h2-14,19-20,22H,15-18,21,23H2,1H3,(H-,32,36,37)/p+1
• InChIKey: VDQHZTVDIPOSMX-UHFFFAOYSA-O
• XLogP: 3.47
• TPSA: 93.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide (CID 170349838) is N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide is C[n+]1cc(O)cc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)Cc4ccccc4)cc3)CC2)c1.

What is the InChIKey of N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide?

The InChIKey is VDQHZTVDIPOSMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32N4O4S/c1-33-20-27(19-29(36)22-33)30-10-6-5-9-26(30)21-34-15-17-35(18-16-34)28-13-11-25(12-14-28)31(37)32-40(38,39)23-24-7-3-2-4-8-24/h2-14,19-20,22H,15-18,21,23H2,1H3,(H-,32,36,37)/p+1.

What are the key properties of N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide?

N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 557.70 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 170349838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).