4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide

C21H24N4O4S — CID 135414861

IUPAC4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(-n2[nH]c(C)c(/C(C)=N/CCc3ccc(S(N)(=O)=O)cc3)c2=O)cc1
InChIInChI=1S/C21H24N4O4S/c1-14(23-13-12-16-4-10-19(11-5-16)30(22,27)28)20-15(2)24-25(21(20)26)17-6-8-18(29-3)9-7-17/h4-11,24H,12-13H2,1-3H3,(H2,22,27,28)/b23-14+
InChIKeyDYHWENGVJQMTTL-OEAKJJBVSA-N
MW428.51 g/mol
LogP2.18
Rot. Bonds7

About 4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide

4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide (PubChem CID 135414861) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide
PubChem CID135414861
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(-n2[nH]c(C)c(/C(C)=N/CCc3ccc(S(N)(=O)=O)cc3)c2=O)cc1
InChIInChI=1S/C21H24N4O4S/c1-14(23-13-12-16-4-10-19(11-5-16)30(22,27)28)20-15(2)24-25(21(20)26)17-6-8-18(29-3)9-7-17/h4-11,24H,12-13H2,1-3H3,(H2,22,27,28)/b23-14+
InChIKeyDYHWENGVJQMTTL-OEAKJJBVSA-N
XLogP2.18
TPSA119.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.18
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

2-(4-methoxyphenyl)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727507
methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687829
4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide
CID 135728743
2-(4-methoxyphenyl)-5-methyl-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727540
2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(6-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
CID 137157711
2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727526
4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727692
4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727681
2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727966
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135629004
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728458
2-(4-fluorophenyl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135648620

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide (CID 135414861) is 4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide is COc1ccc(-n2[nH]c(C)c(/C(C)=N/CCc3ccc(S(N)(=O)=O)cc3)c2=O)cc1.
What is the InChIKey of 4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide?
The InChIKey is DYHWENGVJQMTTL-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14(23-13-12-16-4-10-19(11-5-16)30(22,27)28)20-15(2)24-25(21(20)26)17-6-8-18(29-3)9-7-17/h4-11,24H,12-13H2,1-3H3,(H2,22,27,28)/b23-14+.
What are the key properties of 4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide?
4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 135414861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).