2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide

C26H24N4O6S — CID 10006894

IUPAC2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
SMILESO=C(NO)C1c2c([nH]n(Cc3ccccc3)c2=O)CCN1S(=O)(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H24N4O6S/c31-25(28-33)24-23-22(27-29(26(23)32)17-18-8-3-1-4-9-18)14-15-30(24)37(34,35)21-13-7-12-20(16-21)36-19-10-5-2-6-11-19/h1-13,16,24,27,33H,14-15,17H2,(H,28,31)
InChIKeyDUGXOGAFLHUSBS-UHFFFAOYSA-N
MW520.57 g/mol
LogP2.81
Rot. Bonds7

About 2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide

2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide (PubChem CID 10006894) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
PubChem CID10006894
Molecular FormulaC26H24N4O6S
Molecular Weight520.57 g/mol
Exact Mass520.14
IUPAC Name2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
SMILESO=C(NO)C1c2c([nH]n(Cc3ccccc3)c2=O)CCN1S(=O)(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H24N4O6S/c31-25(28-33)24-23-22(27-29(26(23)32)17-18-8-3-1-4-9-18)14-15-30(24)37(34,35)21-13-7-12-20(16-21)36-19-10-5-2-6-11-19/h1-13,16,24,27,33H,14-15,17H2,(H,28,31)
InChIKeyDUGXOGAFLHUSBS-UHFFFAOYSA-N
XLogP2.81
TPSA133.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide?
The IUPAC name of 2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide (CID 10006894) is 2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide?
The canonical SMILES for 2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide is O=C(NO)C1c2c([nH]n(Cc3ccccc3)c2=O)CCN1S(=O)(=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide?
The InChIKey is DUGXOGAFLHUSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S/c31-25(28-33)24-23-22(27-29(26(23)32)17-18-8-3-1-4-9-18)14-15-30(24)37(34,35)21-13-7-12-20(16-21)36-19-10-5-2-6-11-19/h1-13,16,24,27,33H,14-15,17H2,(H,28,31).
What are the key properties of 2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide?
2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide has a molecular weight of 520.57 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 10006894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).