4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

C22H20ClN5O5S — CID 139960116

About 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 139960116) has the molecular formula C22H20ClN5O5S and a molecular weight of 501.95 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 139960116
• Molecular Formula: C22H20ClN5O5S
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.09
• IUPAC Name: 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: Cc1nn(C)c2ncc(C(=O)NO)c(NCS(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)c12
• InChI: InChI=1S/C22H20ClN5O5S/c1-13-19-20(18(22(29)27-30)11-24-21(19)28(2)26-13)25-12-34(31,32)17-9-7-16(8-10-17)33-15-5-3-14(23)4-6-15/h3-11,30H,12H2,1-2H3,(H,24,25)(H,27,29)
• InChIKey: YRPJXAMLRUDGNH-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 139960116) is 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)NO)c(NCS(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)c12.

What is the InChIKey of 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is YRPJXAMLRUDGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O5S/c1-13-19-20(18(22(29)27-30)11-24-21(19)28(2)26-13)25-12-34(31,32)17-9-7-16(8-10-17)33-15-5-3-14(23)4-6-15/h3-11,30H,12H2,1-2H3,(H,24,25)(H,27,29).

What are the key properties of 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?

4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethylamino]-N-hydroxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 139960116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).