N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide

C22H24F5N3O5S — CID 10075880

About N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide

N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide (PubChem CID 10075880) has the molecular formula C22H24F5N3O5S and a molecular weight of 537.51 g/mol. Its IUPAC name is N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide
• PubChem CID: 10075880
• Molecular Formula: C22H24F5N3O5S
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.14
• IUPAC Name: N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide
• SMILES: COC1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1
• InChI: InChI=1S/C22H24F5N3O5S/c1-35-16-7-9-20(10-8-16,19(31)30-32)36(33,34)17-4-2-14(3-5-17)18-13-28-15(12-29-18)6-11-21(23,24)22(25,26)27/h2-5,12-13,16,32H,6-11H2,1H3,(H,30,31)
• InChIKey: DQOIZPIBBVVWIY-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide?

The IUPAC name of N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide (CID 10075880) is N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide.

What is the SMILES notation for N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide?

The canonical SMILES for N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide is COC1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CC1.

What is the InChIKey of N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide?

The InChIKey is DQOIZPIBBVVWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N3O5S/c1-35-16-7-9-20(10-8-16,19(31)30-32)36(33,34)17-4-2-14(3-5-17)18-13-28-15(12-29-18)6-11-21(23,24)22(25,26)27/h2-5,12-13,16,32H,6-11H2,1H3,(H,30,31).

What are the key properties of N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide?

N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide has a molecular weight of 537.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-methoxy-1-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 10075880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).