4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

C26H28N6O4S — CID 135728065

IUPAC4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
InChIInChI=1S/C26H28N6O4S/c1-5-6-23-24(25(33)32(30-23)20-9-11-21(36-4)12-10-20)18(3)29-19-7-13-22(14-8-19)37(34,35)31-26-27-16-15-17(2)28-26/h7-16,30H,5-6H2,1-4H3,(H,27,28,31)/b29-18+
InChIKeyGGPDYNBLJCMNMW-RDRPBHBLSA-N
MW520.62 g/mol
LogP4.17
Rot. Bonds9

About 4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 135728065) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
PubChem CID135728065
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
InChIInChI=1S/C26H28N6O4S/c1-5-6-23-24(25(33)32(30-23)20-9-11-21(36-4)12-10-20)18(3)29-19-7-13-22(14-8-19)37(34,35)31-26-27-16-15-17(2)28-26/h7-16,30H,5-6H2,1-4H3,(H,27,28,31)/b29-18+
InChIKeyGGPDYNBLJCMNMW-RDRPBHBLSA-N
XLogP4.17
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135717863
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727812
4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 2870772
4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135728003
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135565183
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728276
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727959
methyl 2-[2-(4-fluorophenyl)-4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717704
2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(6-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
CID 137157711
4-ethyl-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 17377245
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
4-[2-(4-methoxyphenoxy)ethylsulfonylamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 90518474

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (CID 135728065) is 4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is CCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1.
What is the InChIKey of 4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is GGPDYNBLJCMNMW-RDRPBHBLSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-5-6-23-24(25(33)32(30-23)20-9-11-21(36-4)12-10-20)18(3)29-19-7-13-22(14-8-19)37(34,35)31-26-27-16-15-17(2)28-26/h7-16,30H,5-6H2,1-4H3,(H,27,28,31)/b29-18+.
What are the key properties of 4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 520.62 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-methoxyphenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135728065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).