amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate

C24H25ClF2N4O7S — CID 70796215

About amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate

amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate (PubChem CID 70796215) has the molecular formula C24H25ClF2N4O7S and a molecular weight of 587.00 g/mol. Its IUPAC name is amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate.

Molecular Properties

• Compound Name: amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate
• PubChem CID: 70796215
• Molecular Formula: C24H25ClF2N4O7S
• Molecular Weight: 587.00 g/mol
• Exact Mass: 586.11
• IUPAC Name: amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate
• SMILES: NOC(=O)[C@H]1CN(C(=O)C(=O)N2CCCCC2)CCN1S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C24H25ClF2N4O7S/c25-15-4-6-16(7-5-15)37-21-18(26)12-17(13-19(21)27)39(35,36)31-11-10-30(14-20(31)24(34)38-28)23(33)22(32)29-8-2-1-3-9-29/h4-7,12-13,20H,1-3,8-11,14,28H2/t20-/m1/s1
• InChIKey: HTUQLCDMSOASKE-HXUWFJFHSA-N
• XLogP: 2.04
• TPSA: 139.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.00
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate?

The IUPAC name of amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate (CID 70796215) is amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate.

What is the SMILES notation for amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate?

The canonical SMILES for amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate is NOC(=O)[C@H]1CN(C(=O)C(=O)N2CCCCC2)CCN1S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.

What is the InChIKey of amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate?

The InChIKey is HTUQLCDMSOASKE-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25ClF2N4O7S/c25-15-4-6-16(7-5-15)37-21-18(26)12-17(13-19(21)27)39(35,36)31-11-10-30(14-20(31)24(34)38-28)23(33)22(32)29-8-2-1-3-9-29/h4-7,12-13,20H,1-3,8-11,14,28H2/t20-/m1/s1.

What are the key properties of amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate?

amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate has a molecular weight of 587.00 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for amino (2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-(2-oxo-2-piperidin-1-ylacetyl)piperazine-2-carboxylate is sourced from PubChem (CID 70796215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).