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

C21H16IN3O4S — CID 50886259

IUPAC4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(I)cc2)o1
InChIInChI=1S/C21H16IN3O4S/c1-13-19(12-17-8-11-20(29-17)14-2-4-15(22)5-3-14)21(26)25(24-13)16-6-9-18(10-7-16)30(23,27)28/h2-12H,1H3,(H2,23,27,28)/b19-12-
InChIKeyFCPOUEYGEIWDNR-UNOMPAQXSA-N
MW533.35 g/mol
LogP4.00
Rot. Bonds4

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

4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (PubChem CID 50886259) has the molecular formula C21H16IN3O4S and a molecular weight of 533.35 g/mol. Its IUPAC name is 4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
PubChem CID50886259
Molecular FormulaC21H16IN3O4S
Molecular Weight533.35 g/mol
Exact Mass532.99
IUPAC Name4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(I)cc2)o1
InChIInChI=1S/C21H16IN3O4S/c1-13-19(12-17-8-11-20(29-17)14-2-4-15(22)5-3-14)21(26)25(24-13)16-6-9-18(10-7-16)30(23,27)28/h2-12H,1H3,(H2,23,27,28)/b19-12-
InChIKeyFCPOUEYGEIWDNR-UNOMPAQXSA-N
XLogP4.00
TPSA105.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.35
LogP ≤ 54.00
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4E)-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 6505367
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)-2-(4-iodophenyl)-5-methyl-4-[(5-methylfuran-2-yl)methylidene]pyrazol-3-one
CID 21214206
4-[5-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]furan-2-yl]benzenesulfonamide
CID 17354337
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6521159
(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650791
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-[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

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (CID 50886259) is 4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4Z)-4-[[5-(4-iodophenyl)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(-c2ccc(I)cc2)o1.
What is the InChIKey of 4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The InChIKey is FCPOUEYGEIWDNR-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H16IN3O4S/c1-13-19(12-17-8-11-20(29-17)14-2-4-15(22)5-3-14)21(26)25(24-13)16-6-9-18(10-7-16)30(23,27)28/h2-12H,1H3,(H2,23,27,28)/b19-12-.
What are the key properties of 4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide has a molecular weight of 533.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[5-(4-iodophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 50886259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).