4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide

C21H24N4O3S — CID 135414900

IUPAC4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide
SMILESCCCc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24N4O3S/c1-3-7-19-20(21(26)25(24-19)17-8-5-4-6-9-17)15(2)23-14-16-10-12-18(13-11-16)29(22,27)28/h4-6,8-13,24H,3,7,14H2,1-2H3,(H2,22,27,28)/b23-15+
InChIKeyZAKACACUMQLJCC-HZHRSRAPSA-N
MW412.52 g/mol
LogP2.77
Rot. Bonds7

About 4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide

4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide (PubChem CID 135414900) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide
PubChem CID135414900
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide
SMILESCCCc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24N4O3S/c1-3-7-19-20(21(26)25(24-19)17-8-5-4-6-9-17)15(2)23-14-16-10-12-18(13-11-16)29(22,27)28/h4-6,8-13,24H,3,7,14H2,1-2H3,(H2,22,27,28)/b23-15+
InChIKeyZAKACACUMQLJCC-HZHRSRAPSA-N
XLogP2.77
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.77
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-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide (CID 135414900) is 4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide is CCCc1[nH]n(-c2ccccc2)c(=O)c1/C(C)=N/Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide?
The InChIKey is ZAKACACUMQLJCC-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-7-19-20(21(26)25(24-19)17-8-5-4-6-9-17)15(2)23-14-16-10-12-18(13-11-16)29(22,27)28/h4-6,8-13,24H,3,7,14H2,1-2H3,(H2,22,27,28)/b23-15+.
What are the key properties of 4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide?
4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 135414900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).