4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide

C26H42N4O5S — CID 21068902

About 4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide

4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 21068902) has the molecular formula C26H42N4O5S and a molecular weight of 522.71 g/mol. Its IUPAC name is 4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
• PubChem CID: 21068902
• Molecular Formula: C26H42N4O5S
• Molecular Weight: 522.71 g/mol
• Exact Mass: 522.29
• IUPAC Name: 4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
• SMILES: COCCN1CCC(C(=O)NO)(S(=O)(=O)N2CCN(c3ccc(CC4CCCCC4)cc3)CC2)CC1
• InChI: InChI=1S/C26H42N4O5S/c1-35-20-19-28-13-11-26(12-14-28,25(31)27-32)36(33,34)30-17-15-29(16-18-30)24-9-7-23(8-10-24)21-22-5-3-2-4-6-22/h7-10,22,32H,2-6,11-21H2,1H3,(H,27,31)
• InChIKey: JZLFVAWTHGCPNT-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.71
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

The IUPAC name of 4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide (CID 21068902) is 4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide.

What is the SMILES notation for 4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

The canonical SMILES for 4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide is COCCN1CCC(C(=O)NO)(S(=O)(=O)N2CCN(c3ccc(CC4CCCCC4)cc3)CC2)CC1.

What is the InChIKey of 4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

The InChIKey is JZLFVAWTHGCPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O5S/c1-35-20-19-28-13-11-26(12-14-28,25(31)27-32)36(33,34)30-17-15-29(16-18-30)24-9-7-23(8-10-24)21-22-5-3-2-4-6-22/h7-10,22,32H,2-6,11-21H2,1H3,(H,27,31).

What are the key properties of 4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 522.71 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 21068902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).