N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide

C31H27N5O5S — CID 164571145

About N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide

N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide (PubChem CID 164571145) has the molecular formula C31H27N5O5S and a molecular weight of 581.65 g/mol. Its IUPAC name is N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
• PubChem CID: 164571145
• Molecular Formula: C31H27N5O5S
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.17
• IUPAC Name: N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
• SMILES: O=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cncc(O)c4)c3)CC2)cc1
• InChI: InChI=1S/C31H27N5O5S/c37-29-17-25(19-33-21-29)7-6-24-16-27(20-32-18-24)31(39)36-14-12-35(13-15-36)28-10-8-26(9-11-28)30(38)34-42(40,41)22-23-4-2-1-3-5-23/h1-5,8-11,16-21,37H,12-15,22H2,(H,34,38)
• InChIKey: IBZCCMQNEFBYSO-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide (CID 164571145) is N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide.

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

The canonical SMILES for N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cncc(O)c4)c3)CC2)cc1.

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

The InChIKey is IBZCCMQNEFBYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5S/c37-29-17-25(19-33-21-29)7-6-24-16-27(20-32-18-24)31(39)36-14-12-35(13-15-36)28-10-8-26(9-11-28)30(38)34-42(40,41)22-23-4-2-1-3-5-23/h1-5,8-11,16-21,37H,12-15,22H2,(H,34,38).

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

N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 581.65 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 164571145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).