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

C19H20N4O3S — CID 139087401

IUPACN-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide
SMILESCC/C(=N\NS(=O)(=O)c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C19H20N4O3S/c1-3-17(20-22-27(25,26)16-12-8-5-9-13-16)18-14(2)21-23(19(18)24)15-10-6-4-7-11-15/h4-13,21-22H,3H2,1-2H3/b20-17+
InChIKeyJUDYHYJNWIYLDU-LVZFUZTISA-N
MW384.46 g/mol
LogP2.57
Rot. Bonds6

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

N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide (PubChem CID 139087401) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide
PubChem CID139087401
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide
SMILESCC/C(=N\NS(=O)(=O)c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C19H20N4O3S/c1-3-17(20-22-27(25,26)16-12-8-5-9-13-16)18-14(2)21-23(19(18)24)15-10-6-4-7-11-15/h4-13,21-22H,3H2,1-2H3/b20-17+
InChIKeyJUDYHYJNWIYLDU-LVZFUZTISA-N
XLogP2.57
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.57
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

2,4-Dihydro-4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-YL)methylene]-5-methyl-2-phenyl-3H-pyrazol-3-one
CID 1070531
4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 1130374
Dihydro-benzodipyrazole deriv. 7c
CID 5331014
Dihydro-benzodipyrazole deriv. 7d
CID 5331016
4-[(1,5-Dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-1,2-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one
CID 85930
4-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)methyl]amino} benzene sulfonamide (5f)
CID 86766203
4-(3-Methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonamide
CID 18756435
4-{[(Z)-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]amino}benzenesulfonamide
CID 3698265
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 9269172
Dipotassium p-(4,5-dihydro-4-((5-hydroxy-3-methyl-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl)methylene)-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonate
CID 5491256
N-carbamimidoyl-4-{[(Z)-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]amino}benzenesulfonamide
CID 3277810
4-[(4Z)-3-methyl-5-oxo-4-[(E)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzenesulfonamide
CID 5431473

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide (CID 139087401) is N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide is CC/C(=N\NS(=O)(=O)c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide?
The InChIKey is JUDYHYJNWIYLDU-LVZFUZTISA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-3-17(20-22-27(25,26)16-12-8-5-9-13-16)18-14(2)21-23(19(18)24)15-10-6-4-7-11-15/h4-13,21-22H,3H2,1-2H3/b20-17+.
What are the key properties of N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide?
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide has a molecular weight of 384.46 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]benzenesulfonamide is sourced from PubChem (CID 139087401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).