Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate

C₂₄H₂₉N₃O₅S — CID 142692670

About Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate

Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 142692670) has the molecular formula C₂₄H₂₉N₃O₅S and a molecular weight of 471.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 142692670
• Molecular Formula: C₂₄H₂₉N₃O₅S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.18
• IUPAC Name: tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate
• SMILES: CN(c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1)S(=O)(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C24H29N3O5S/c1-24(2,3)32-23(28)27-15-13-26(14-16-27)20-11-9-19(10-12-20)25(4)33(29,30)22-17-18-7-5-6-8-21(18)31-22/h5-12,17H,13-16H2,1-4H3
• InChIKey: DTGFWQIFAHNFHN-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 83.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate (CID 142692670) is tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate is CN(c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1)S(=O)(=O)c1cc2ccccc2o1.

What is the InChIKey of Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate?

The InChIKey is DTGFWQIFAHNFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-24(2,3)32-23(28)27-15-13-26(14-16-27)20-11-9-19(10-12-20)25(4)33(29,30)22-17-18-7-5-6-8-21(18)31-22/h5-12,17H,13-16H2,1-4H3.

What are the key properties of Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate?

Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 142692670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142692670 — identifiers, structure, computed properties (public domain)

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