4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide

C26H38N4O5S — CID 21068818

About 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide

4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 21068818) has the molecular formula C26H38N4O5S and a molecular weight of 518.68 g/mol. Its IUPAC name is 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 21068818
• Molecular Formula: C26H38N4O5S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.26
• IUPAC Name: 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide
• SMILES: CCCCOc1ccc(C2CCN(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccc[nH]4)CC3)CC2)cc1
• InChI: InChI=1S/C26H38N4O5S/c1-2-3-19-35-24-8-6-21(7-9-24)22-10-15-30(16-11-22)36(33,34)26(25(31)28-32)12-17-29(18-13-26)20-23-5-4-14-27-23/h4-9,14,22,27,32H,2-3,10-13,15-20H2,1H3,(H,28,31)
• InChIKey: SLTQZSMLGGDJQP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 114.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide (CID 21068818) is 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide is CCCCOc1ccc(C2CCN(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccc[nH]4)CC3)CC2)cc1.

What is the InChIKey of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide?

The InChIKey is SLTQZSMLGGDJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5S/c1-2-3-19-35-24-8-6-21(7-9-24)22-10-15-30(16-11-22)36(33,34)26(25(31)28-32)12-17-29(18-13-26)20-23-5-4-14-27-23/h4-9,14,22,27,32H,2-3,10-13,15-20H2,1H3,(H,28,31).

What are the key properties of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide?

4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 21068818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).