4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide

C21H24N4O4S — CID 135997654

IUPAC4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(-n2[nH]c(C)c(/C=N/c3ccccc3OCC)c2=O)cc1
InChIInChI=1S/C21H24N4O4S/c1-4-23-30(27,28)17-12-10-16(11-13-17)25-21(26)18(15(3)24-25)14-22-19-8-6-7-9-20(19)29-5-2/h6-14,23-24H,4-5H2,1-3H3/b22-14+
InChIKeyCWZNNUDFWXKTEB-HYARGMPZSA-N
MW428.51 g/mol
LogP2.92
Rot. Bonds8

About 4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide

4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide (PubChem CID 135997654) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide
PubChem CID135997654
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(-n2[nH]c(C)c(/C=N/c3ccccc3OCC)c2=O)cc1
InChIInChI=1S/C21H24N4O4S/c1-4-23-30(27,28)17-12-10-16(11-13-17)25-21(26)18(15(3)24-25)14-22-19-8-6-7-9-20(19)29-5-2/h6-14,23-24H,4-5H2,1-3H3/b22-14+
InChIKeyCWZNNUDFWXKTEB-HYARGMPZSA-N
XLogP2.92
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
CID 135601269
3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide
CID 1104332
N-benzyl-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1353688
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874
4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 1002919
N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline
CID 135601287
4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 135628535
5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3463465
N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide
CID 135601256
4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727692
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide (CID 135997654) is 4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(-n2[nH]c(C)c(/C=N/c3ccccc3OCC)c2=O)cc1.
What is the InChIKey of 4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide?
The InChIKey is CWZNNUDFWXKTEB-HYARGMPZSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-4-23-30(27,28)17-12-10-16(11-13-17)25-21(26)18(15(3)24-25)14-22-19-8-6-7-9-20(19)29-5-2/h6-14,23-24H,4-5H2,1-3H3/b22-14+.
What are the key properties of 4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide?
4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 135997654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).