4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide

C24H22N4O3S — CID 1039693

IUPAC4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C(c2ccccc2)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C24H22N4O3S/c1-17-13-15-21(16-14-17)32(30,31)27-25-23(19-9-5-3-6-10-19)22-18(2)26-28(24(22)29)20-11-7-4-8-12-20/h3-16,26-27H,1-2H3
InChIKeyIQDUVTYHQOFSPL-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.51
Rot. Bonds6

About 4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide

4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide (PubChem CID 1039693) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
PubChem CID1039693
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C(c2ccccc2)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C24H22N4O3S/c1-17-13-15-21(16-14-17)32(30,31)27-25-23(19-9-5-3-6-10-19)22-18(2)26-28(24(22)29)20-11-7-4-8-12-20/h3-16,26-27H,1-2H3
InChIKeyIQDUVTYHQOFSPL-UHFFFAOYSA-N
XLogP3.51
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(E)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135921645
4-[(Z)-N-anilino-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 136900785
5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 136869860
2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid
CID 135921649
4-methyl-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzenesulfonamide
CID 6383602
N-[(E)-[(3-hydroxyphenyl)-phenylmethylidene]amino]-4-methylbenzenesulfonamide
CID 16748552
4-[N-(4-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948755
4-[N-(2-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948754
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
4-[(E)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 154592094
4-methyl-N-[[1-[(4-methylphenyl)sulfonylhydrazinylidene]-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
CID 6817467

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide (CID 1039693) is 4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide is Cc1ccc(S(=O)(=O)NN=C(c2ccccc2)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide?
The InChIKey is IQDUVTYHQOFSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-17-13-15-21(16-14-17)32(30,31)27-25-23(19-9-5-3-6-10-19)22-18(2)26-28(24(22)29)20-11-7-4-8-12-20/h3-16,26-27H,1-2H3.
What are the key properties of 4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide?
4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide is sourced from PubChem (CID 1039693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).