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

C24H21ClN4O3S — CID 5222359

IUPAC4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C24H21ClN4O3S/c1-16-6-3-4-9-23(16)28-33(31,32)21-12-10-19(11-13-21)26-15-22-17(2)27-29(24(22)30)20-8-5-7-18(25)14-20/h3-15,27-28H,1-2H3/b26-15+
InChIKeyDJHCEICBKHTFTO-CVKSISIWSA-N
MW480.98 g/mol
LogP4.99
Rot. Bonds6

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

4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide (PubChem CID 5222359) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide
PubChem CID5222359
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC Name4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C24H21ClN4O3S/c1-16-6-3-4-9-23(16)28-33(31,32)21-12-10-19(11-13-21)26-15-22-17(2)27-29(24(22)30)20-8-5-7-18(25)14-20/h3-15,27-28H,1-2H3/b26-15+
InChIKeyDJHCEICBKHTFTO-CVKSISIWSA-N
XLogP4.99
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.99
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-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 3666850
4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 1002919
4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135939499
N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 4091942
N-benzyl-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1353688
N-(2,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 137074172
1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea
CID 136689254
2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one
CID 135467567
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135635109
2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one
CID 3119735
4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 135628535
N-(2,6-dimethoxypyrimidin-4-yl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1104359

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide (CID 5222359) is 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide is Cc1ccccc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3cccc(Cl)c3)c2=O)cc1.
What is the InChIKey of 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide?
The InChIKey is DJHCEICBKHTFTO-CVKSISIWSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-16-6-3-4-9-23(16)28-33(31,32)21-12-10-19(11-13-21)26-15-22-17(2)27-29(24(22)30)20-8-5-7-18(25)14-20/h3-15,27-28H,1-2H3/b26-15+.
What are the key properties of 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide?
4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide has a molecular weight of 480.98 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 5222359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).