4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide

C22H19ClN6O4S — CID 1104388

IUPAC4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C22H19ClN6O4S/c1-14-19(22(30)29(27-14)17-7-3-15(23)4-8-17)13-26-16-5-9-18(10-6-16)34(31,32)28-20-21(33-2)25-12-11-24-20/h3-13,27H,1-2H3,(H,24,28)/b26-13+
InChIKeyWXHVBZDAWNMLHQ-LGJNPRDNSA-N
MW498.95 g/mol
LogP3.48
Rot. Bonds7

About 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide

4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide (PubChem CID 1104388) has the molecular formula C22H19ClN6O4S and a molecular weight of 498.95 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
PubChem CID1104388
Molecular FormulaC22H19ClN6O4S
Molecular Weight498.95 g/mol
Exact Mass498.09
IUPAC Name4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C22H19ClN6O4S/c1-14-19(22(30)29(27-14)17-7-3-15(23)4-8-17)13-26-16-5-9-18(10-6-16)34(31,32)28-20-21(33-2)25-12-11-24-20/h3-13,27H,1-2H3,(H,24,28)/b26-13+
InChIKeyWXHVBZDAWNMLHQ-LGJNPRDNSA-N
XLogP3.48
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide (CID 1104388) is 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide is COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
The InChIKey is WXHVBZDAWNMLHQ-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H19ClN6O4S/c1-14-19(22(30)29(27-14)17-7-3-15(23)4-8-17)13-26-16-5-9-18(10-6-16)34(31,32)28-20-21(33-2)25-12-11-24-20/h3-13,27H,1-2H3,(H,24,28)/b26-13+.
What are the key properties of 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide has a molecular weight of 498.95 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 1104388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).