N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide

C32H28N4O4S — CID 170407818

About N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide

N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide (PubChem CID 170407818) has the molecular formula C32H28N4O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
• PubChem CID: 170407818
• Molecular Formula: C32H28N4O4S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.18
• IUPAC Name: N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
• SMILES: O=C(NS(=O)Cc1ccccc1)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4ccc(O)cc4)c3)CC2)cc1
• InChI: InChI=1S/C32H28N4O4S/c37-30-14-8-24(9-15-30)6-7-26-20-28(22-33-21-26)32(39)36-18-16-35(17-19-36)29-12-10-27(11-13-29)31(38)34-41(40)23-25-4-2-1-3-5-25/h1-5,8-15,20-22,37H,16-19,23H2,(H,34,38)
• InChIKey: ALBLIAQECKXPCN-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide?

The IUPAC name of N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide (CID 170407818) is N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide is O=C(NS(=O)Cc1ccccc1)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4ccc(O)cc4)c3)CC2)cc1.

What is the InChIKey of N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide?

The InChIKey is ALBLIAQECKXPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4S/c37-30-14-8-24(9-15-30)6-7-26-20-28(22-33-21-26)32(39)36-18-16-35(17-19-36)29-12-10-27(11-13-29)31(38)34-41(40)23-25-4-2-1-3-5-25/h1-5,8-15,20-22,37H,16-19,23H2,(H,34,38).

What are the key properties of N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide?

N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 564.67 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 170407818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).