N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide

C21H24N4O3S — CID 135601269

IUPACN-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(-n2[nH]c(C)c(/C=N/c3ccccc3CC)c2=O)cc1
InChIInChI=1S/C21H24N4O3S/c1-4-16-8-6-7-9-20(16)22-14-19-15(3)24-25(21(19)26)17-10-12-18(13-11-17)29(27,28)23-5-2/h6-14,23-24H,4-5H2,1-3H3/b22-14+
InChIKeyHLTVLRKOMCTEPI-HYARGMPZSA-N
MW412.52 g/mol
LogP3.09
Rot. Bonds7

About N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide

N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide (PubChem CID 135601269) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
PubChem CID135601269
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(-n2[nH]c(C)c(/C=N/c3ccccc3CC)c2=O)cc1
InChIInChI=1S/C21H24N4O3S/c1-4-16-8-6-7-9-20(16)22-14-19-15(3)24-25(21(19)26)17-10-12-18(13-11-17)29(27,28)23-5-2/h6-14,23-24H,4-5H2,1-3H3/b22-14+
InChIKeyHLTVLRKOMCTEPI-HYARGMPZSA-N
XLogP3.09
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide
CID 135997654
N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline
CID 135601287
N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide
CID 135601256
2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid
CID 135849531
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874
5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3463465
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide
CID 1104332
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 1002919
2-[3-hydroxy-2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]acetaldehyde
CID 170524856

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
The IUPAC name of N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide (CID 135601269) is N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide is CCNS(=O)(=O)c1ccc(-n2[nH]c(C)c(/C=N/c3ccccc3CC)c2=O)cc1.
What is the InChIKey of N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
The InChIKey is HLTVLRKOMCTEPI-HYARGMPZSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-16-8-6-7-9-20(16)22-14-19-15(3)24-25(21(19)26)17-10-12-18(13-11-17)29(27,28)23-5-2/h6-14,23-24H,4-5H2,1-3H3/b22-14+.
What are the key properties of N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 135601269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).