4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

C21H16FN3O4S — CID 6505367

IUPAC4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C21H16FN3O4S/c1-13-18(12-15-8-11-20(29-15)17-4-2-3-5-19(17)22)21(26)25(24-13)14-6-9-16(10-7-14)30(23,27)28/h2-12H,1H3,(H2,23,27,28)/b18-12+
InChIKeyLZLHCCCNMRWBMA-LDADJPATSA-N
MW425.44 g/mol
LogP3.54
Rot. Bonds4

About 4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (PubChem CID 6505367) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
PubChem CID6505367
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Name4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C21H16FN3O4S/c1-13-18(12-15-8-11-20(29-15)17-4-2-3-5-19(17)22)21(26)25(24-13)14-6-9-16(10-7-14)30(23,27)28/h2-12H,1H3,(H2,23,27,28)/b18-12+
InChIKeyLZLHCCCNMRWBMA-LDADJPATSA-N
XLogP3.54
TPSA105.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 50886259
4-[5-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]furan-2-yl]benzenesulfonamide
CID 17354337
4-[5-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 50885302
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
2-[[5-(2-fluorophenyl)furan-2-yl]methylidene]indene-1,3-dione
CID 5015439
4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid
CID 21215081
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
4-[(4Z)-3-methyl-5-oxo-4-[(4-phenoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 143348782
4-[3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
CID 2881120
4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1154578
N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide
CID 5077481
4-[(4Z)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-(furan-3-yl)-5-oxopyrazol-1-yl]benzoic acid
CID 71119914

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (CID 6505367) is 4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2F)o1.
What is the InChIKey of 4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The InChIKey is LZLHCCCNMRWBMA-LDADJPATSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c1-13-18(12-15-8-11-20(29-15)17-4-2-3-5-19(17)22)21(26)25(24-13)14-6-9-16(10-7-14)30(23,27)28/h2-12H,1H3,(H2,23,27,28)/b18-12+.
What are the key properties of 4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide has a molecular weight of 425.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 6505367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).