N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

C30H35N5O4S — CID 169272219

About N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169272219) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 169272219
• Molecular Formula: C30H35N5O4S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.24
• IUPAC Name: N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: CCOc1cccc(C#Cc2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)C(C)(C)C)nn3)CC2)c1
• InChI: InChI=1S/C30H35N5O4S/c1-5-39-26-12-8-9-23(21-26)13-14-24-10-6-7-11-25(24)22-34-17-19-35(20-18-34)28-16-15-27(31-32-28)29(36)33-40(37,38)30(2,3)4/h6-12,15-16,21H,5,17-20,22H2,1-4H3,(H,33,36)
• InChIKey: VZQFFQAMUJXQDZ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
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-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169272219) is N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is CCOc1cccc(C#Cc2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)C(C)(C)C)nn3)CC2)c1.

What is the InChIKey of N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is VZQFFQAMUJXQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-5-39-26-12-8-9-23(21-26)13-14-24-10-6-7-11-25(24)22-34-17-19-35(20-18-34)28-16-15-27(31-32-28)29(36)33-40(37,38)30(2,3)4/h6-12,15-16,21H,5,17-20,22H2,1-4H3,(H,33,36).

What are the key properties of N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?

N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 561.71 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butylsulfonyl-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169272219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).