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

C20H22ClF2N3O6S — CID 10074901

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

(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide (PubChem CID 10074901) has the molecular formula C20H22ClF2N3O6S and a molecular weight of 505.93 g/mol. Its IUPAC name is (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide
• PubChem CID: 10074901
• Molecular Formula: C20H22ClF2N3O6S
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.09
• IUPAC Name: (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide
• SMILES: COCCN1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)[C@H](C(=O)NO)C1
• InChI: InChI=1S/C20H22ClF2N3O6S/c1-31-9-8-25-6-7-26(18(12-25)20(27)24-28)33(29,30)15-10-16(22)19(17(23)11-15)32-14-4-2-13(21)3-5-14/h2-5,10-11,18,28H,6-9,12H2,1H3,(H,24,27)/t18-/m0/s1
• InChIKey: DUCXAIRGKULCOC-SFHVURJKSA-N
• XLogP: 2.24
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	2.24
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 (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide (CID 10074901) is (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide is COCCN1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)[C@H](C(=O)NO)C1.

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

The InChIKey is DUCXAIRGKULCOC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClF2N3O6S/c1-31-9-8-25-6-7-26(18(12-25)20(27)24-28)33(29,30)15-10-16(22)19(17(23)11-15)32-14-4-2-13(21)3-5-14/h2-5,10-11,18,28H,6-9,12H2,1H3,(H,24,27)/t18-/m0/s1.

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

(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide has a molecular weight of 505.93 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide is sourced from PubChem (CID 10074901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).