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

C25H24N4O4S — CID 3110253

IUPAC3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C25H24N4O4S/c1-17-9-11-19(12-10-17)28-34(31,32)21-13-14-23(24(15-21)33-3)26-16-22-18(2)27-29(25(22)30)20-7-5-4-6-8-20/h4-16,27-28H,1-3H3/b26-16+
InChIKeySTVVPWPDIDVDCC-WGOQTCKBSA-N
MW476.56 g/mol
LogP4.34
Rot. Bonds7

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

3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 3110253) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID3110253
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C25H24N4O4S/c1-17-9-11-19(12-10-17)28-34(31,32)21-13-14-23(24(15-21)33-3)26-16-22-18(2)27-29(25(22)30)20-7-5-4-6-8-20/h4-16,27-28H,1-3H3/b26-16+
InChIKeySTVVPWPDIDVDCC-WGOQTCKBSA-N
XLogP4.34
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.34
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-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide (CID 3110253) is 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is STVVPWPDIDVDCC-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-17-9-11-19(12-10-17)28-34(31,32)21-13-14-23(24(15-21)33-3)26-16-22-18(2)27-29(25(22)30)20-7-5-4-6-8-20/h4-16,27-28H,1-3H3/b26-16+.
What are the key properties of 3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide?
3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 476.56 g/mol, XLogP of 4.34, 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-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 3110253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).