N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide

C22H26N4O3S — CID 139086705

IUPACN-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide
SMILESCCCCC/C(=N\NS(=O)(=O)c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C22H26N4O3S/c1-3-4-7-16-20(23-25-30(28,29)19-14-10-6-11-15-19)21-17(2)24-26(22(21)27)18-12-8-5-9-13-18/h5-6,8-15,24-25H,3-4,7,16H2,1-2H3/b23-20+
InChIKeyRHQZBXTUIFLBQF-BSYVCWPDSA-N
MW426.54 g/mol
LogP3.74
Rot. Bonds9

About N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide

N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide (PubChem CID 139086705) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide
PubChem CID139086705
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide
SMILESCCCCC/C(=N\NS(=O)(=O)c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C22H26N4O3S/c1-3-4-7-16-20(23-25-30(28,29)19-14-10-6-11-15-19)21-17(2)24-26(22(21)27)18-12-8-5-9-13-18/h5-6,8-15,24-25H,3-4,7,16H2,1-2H3/b23-20+
InChIKeyRHQZBXTUIFLBQF-BSYVCWPDSA-N
XLogP3.74
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide (CID 139086705) is N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide is CCCCC/C(=N\NS(=O)(=O)c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide?
The InChIKey is RHQZBXTUIFLBQF-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-3-4-7-16-20(23-25-30(28,29)19-14-10-6-11-15-19)21-17(2)24-26(22(21)27)18-12-8-5-9-13-18/h5-6,8-15,24-25H,3-4,7,16H2,1-2H3/b23-20+.
What are the key properties of N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide?
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hexylideneamino]benzenesulfonamide is sourced from PubChem (CID 139086705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).