6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide

C23H18N6O3S — CID 55604481

IUPAC6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc1
InChIInChI=1S/C23H18N6O3S/c24-33(30,31)19-10-11-22(25-14-19)27-26-13-17-15-29(18-7-2-1-3-8-18)28-23(17)21-12-16-6-4-5-9-20(16)32-21/h1-15H,(H,25,27)(H2,24,30,31)/b26-13+
InChIKeyLYGSAPDWIBFFKL-LGJNPRDNSA-N
MW458.50 g/mol
LogP3.77
Rot. Bonds6

About 6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide

6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide (PubChem CID 55604481) has the molecular formula C23H18N6O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is 6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide
PubChem CID55604481
Molecular FormulaC23H18N6O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Name6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc1
InChIInChI=1S/C23H18N6O3S/c24-33(30,31)19-10-11-22(25-14-19)27-26-13-17-15-29(18-7-2-1-3-8-18)28-23(17)21-12-16-6-4-5-9-20(16)32-21/h1-15H,(H,25,27)(H2,24,30,31)/b26-13+
InChIKeyLYGSAPDWIBFFKL-LGJNPRDNSA-N
XLogP3.77
TPSA128.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide (CID 55604481) is 6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide is NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc1.
What is the InChIKey of 6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide?
The InChIKey is LYGSAPDWIBFFKL-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H18N6O3S/c24-33(30,31)19-10-11-22(25-14-19)27-26-13-17-15-29(18-7-2-1-3-8-18)28-23(17)21-12-16-6-4-5-9-20(16)32-21/h1-15H,(H,25,27)(H2,24,30,31)/b26-13+.
What are the key properties of 6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide?
6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide has a molecular weight of 458.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]pyridine-3-sulfonamide is sourced from PubChem (CID 55604481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).