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

C23H25ClF2N4O7S — CID 10031025

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

(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide (PubChem CID 10031025) has the molecular formula C23H25ClF2N4O7S and a molecular weight of 574.99 g/mol. Its IUPAC name is (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide
• PubChem CID: 10031025
• Molecular Formula: C23H25ClF2N4O7S
• Molecular Weight: 574.99 g/mol
• Exact Mass: 574.11
• IUPAC Name: (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide
• SMILES: O=C(NO)[C@@H]1CN(C(=O)CN2CCOCC2)CCN1S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C23H25ClF2N4O7S/c24-15-1-3-16(4-2-15)37-22-18(25)11-17(12-19(22)26)38(34,35)30-6-5-29(13-20(30)23(32)27-33)21(31)14-28-7-9-36-10-8-28/h1-4,11-12,20,33H,5-10,13-14H2,(H,27,32)/t20-/m0/s1
• InChIKey: QOKBXLNKHURNDW-FQEVSTJZSA-N
• XLogP: 1.45
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.99
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-morpholin-4-ylacetyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide (CID 10031025) is (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide is O=C(NO)[C@@H]1CN(C(=O)CN2CCOCC2)CCN1S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.

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

The InChIKey is QOKBXLNKHURNDW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClF2N4O7S/c24-15-1-3-16(4-2-15)37-22-18(25)11-17(12-19(22)26)38(34,35)30-6-5-29(13-20(30)23(32)27-33)21(31)14-28-7-9-36-10-8-28/h1-4,11-12,20,33H,5-10,13-14H2,(H,27,32)/t20-/m0/s1.

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

(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide has a molecular weight of 574.99 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-morpholin-4-ylacetyl)piperazine-2-carboxamide is sourced from PubChem (CID 10031025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).