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

C26H26N4O4S — CID 1104353

IUPAC3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C26H26N4O4S/c1-17-5-9-20(10-6-17)29-35(32,33)22-13-14-24(25(15-22)34-4)27-16-23-19(3)28-30(26(23)31)21-11-7-18(2)8-12-21/h5-16,28-29H,1-4H3/b27-16+
InChIKeyKLHRSMBBMMPJEH-JVWAILMASA-N
MW490.59 g/mol
LogP4.65
Rot. Bonds7

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

3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 1104353) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID1104353
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C26H26N4O4S/c1-17-5-9-20(10-6-17)29-35(32,33)22-13-14-24(25(15-22)34-4)27-16-23-19(3)28-30(26(23)31)21-11-7-18(2)8-12-21/h5-16,28-29H,1-4H3/b27-16+
InChIKeyKLHRSMBBMMPJEH-JVWAILMASA-N
XLogP4.65
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide (CID 1104353) is 3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is KLHRSMBBMMPJEH-JVWAILMASA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-17-5-9-20(10-6-17)29-35(32,33)22-13-14-24(25(15-22)34-4)27-16-23-19(3)28-30(26(23)31)21-11-7-18(2)8-12-21/h5-16,28-29H,1-4H3/b27-16+.
What are the key properties of 3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide?
3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 490.59 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 1104353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).