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

C17H16N4O3S — CID 3698265

IUPAC4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H16N4O3S/c1-12-16(17(22)21(20-12)14-5-3-2-4-6-14)11-19-13-7-9-15(10-8-13)25(18,23)24/h2-11,20H,1H3,(H2,18,23,24)/b19-11+
InChIKeyFBDQSHDNYMPMAN-YBFXNURJSA-N
MW356.41 g/mol
LogP1.87
Rot. Bonds4

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

4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide (PubChem CID 3698265) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
PubChem CID3698265
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H16N4O3S/c1-12-16(17(22)21(20-12)14-5-3-2-4-6-14)11-19-13-7-9-15(10-8-13)25(18,23)24/h2-11,20H,1H3,(H2,18,23,24)/b19-11+
InChIKeyFBDQSHDNYMPMAN-YBFXNURJSA-N
XLogP1.87
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.87
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-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide (CID 3698265) is 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide?
The InChIKey is FBDQSHDNYMPMAN-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-12-16(17(22)21(20-12)14-5-3-2-4-6-14)11-19-13-7-9-15(10-8-13)25(18,23)24/h2-11,20H,1H3,(H2,18,23,24)/b19-11+.
What are the key properties of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide?
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide has a molecular weight of 356.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 3698265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).