4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide

C20H22N4O3S — CID 1048688

IUPAC4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C)cc3C)c2=O)cc1
InChIInChI=1S/C20H22N4O3S/c1-13-5-10-19(14(2)11-13)24-20(25)18(15(3)23-24)12-22-16-6-8-17(9-7-16)28(26,27)21-4/h5-12,21,23H,1-4H3/b22-12+
InChIKeyRBBXTVSOTKYCGV-WSDLNYQXSA-N
MW398.49 g/mol
LogP2.75
Rot. Bonds5

About 4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide

4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide (PubChem CID 1048688) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide
PubChem CID1048688
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C)cc3C)c2=O)cc1
InChIInChI=1S/C20H22N4O3S/c1-13-5-10-19(14(2)11-13)24-20(25)18(15(3)23-24)12-22-16-6-8-17(9-7-16)28(26,27)21-4/h5-12,21,23H,1-4H3/b22-12+
InChIKeyRBBXTVSOTKYCGV-WSDLNYQXSA-N
XLogP2.75
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide (CID 1048688) is 4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C)cc3C)c2=O)cc1.
What is the InChIKey of 4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide?
The InChIKey is RBBXTVSOTKYCGV-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-5-10-19(14(2)11-13)24-20(25)18(15(3)23-24)12-22-16-6-8-17(9-7-16)28(26,27)21-4/h5-12,21,23H,1-4H3/b22-12+.
What are the key properties of 4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide?
4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 1048688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).