(2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide

C21H22ClF2N3O6S — CID 58215067

About (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide

(2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide (PubChem CID 58215067) has the molecular formula C21H22ClF2N3O6S and a molecular weight of 517.94 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide
• PubChem CID: 58215067
• Molecular Formula: C21H22ClF2N3O6S
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.09
• IUPAC Name: (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide
• SMILES: CCC(=O)CN1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)[C@@H](C(=O)NO)C1
• InChI: InChI=1S/C21H22ClF2N3O6S/c1-2-14(28)11-26-7-8-27(19(12-26)21(29)25-30)34(31,32)16-9-17(23)20(18(24)10-16)33-15-5-3-13(22)4-6-15/h3-6,9-10,19,30H,2,7-8,11-12H2,1H3,(H,25,29)/t19-/m1/s1
• InChIKey: PARUDUKAFWRDKW-LJQANCHMSA-N
• XLogP: 2.57
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.94
LogP ≤ 5	2.57
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide?

The IUPAC name of (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide (CID 58215067) is (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide.

What is the SMILES notation for (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide?

The canonical SMILES for (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide is CCC(=O)CN1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)[C@@H](C(=O)NO)C1.

What is the InChIKey of (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide?

The InChIKey is PARUDUKAFWRDKW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22ClF2N3O6S/c1-2-14(28)11-26-7-8-27(19(12-26)21(29)25-30)34(31,32)16-9-17(23)20(18(24)10-16)33-15-5-3-13(22)4-6-15/h3-6,9-10,19,30H,2,7-8,11-12H2,1H3,(H,25,29)/t19-/m1/s1.

What are the key properties of (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide?

(2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide has a molecular weight of 517.94 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-oxobutyl)piperazine-2-carboxamide is sourced from PubChem (CID 58215067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).