N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide

C29H32N4O4S — CID 169271098

About N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide

N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169271098) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 169271098
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
• SMILES: CC(C)(C)S(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3C#Cc3cncc(O)c3)CC2)cc1
• InChI: InChI=1S/C29H32N4O4S/c1-29(2,3)38(36,37)31-28(35)24-10-12-26(13-11-24)33-16-14-32(15-17-33)21-25-7-5-4-6-23(25)9-8-22-18-27(34)20-30-19-22/h4-7,10-13,18-20,34H,14-17,21H2,1-3H3,(H,31,35)
• InChIKey: KFZZUINZGCFXMD-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide (CID 169271098) is N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide is CC(C)(C)S(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3C#Cc3cncc(O)c3)CC2)cc1.

What is the InChIKey of N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?

The InChIKey is KFZZUINZGCFXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-29(2,3)38(36,37)31-28(35)24-10-12-26(13-11-24)33-16-14-32(15-17-33)21-25-7-5-4-6-23(25)9-8-22-18-27(34)20-30-19-22/h4-7,10-13,18-20,34H,14-17,21H2,1-3H3,(H,31,35).

What are the key properties of N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide?

N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 532.67 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).