4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide

C20H15BrN4O4S — CID 1016230

IUPAC4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cccc2C=C2C(=O)NN(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C20H15BrN4O4S/c21-13-3-1-4-16(11-13)25-20(27)18(19(26)23-25)12-15-5-2-10-24(15)14-6-8-17(9-7-14)30(22,28)29/h1-12H,(H,23,26)(H2,22,28,29)
InChIKeyJFDJMLCOXWQSMX-UHFFFAOYSA-N
MW487.34 g/mol
LogP2.35
Rot. Bonds4

About 4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide

4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide (PubChem CID 1016230) has the molecular formula C20H15BrN4O4S and a molecular weight of 487.34 g/mol. Its IUPAC name is 4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
PubChem CID1016230
Molecular FormulaC20H15BrN4O4S
Molecular Weight487.34 g/mol
Exact Mass486.00
IUPAC Name4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cccc2C=C2C(=O)NN(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C20H15BrN4O4S/c21-13-3-1-4-16(11-13)25-20(27)18(19(26)23-25)12-15-5-2-10-24(15)14-6-8-17(9-7-14)30(22,28)29/h1-12H,(H,23,26)(H2,22,28,29)
InChIKeyJFDJMLCOXWQSMX-UHFFFAOYSA-N
XLogP2.35
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(Z)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 5455112
4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 2189107
4-[2-[(E)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 1016207
5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126019330
(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 5341137
1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2915257
(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6051669
1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1352777
3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 4673732
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126025409
1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 1105582
4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-bromophenyl)pyrazolidine-3,5-dione
CID 1075243

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide (CID 1016230) is 4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cccc2C=C2C(=O)NN(c3cccc(Br)c3)C2=O)cc1.
What is the InChIKey of 4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is JFDJMLCOXWQSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O4S/c21-13-3-1-4-16(11-13)25-20(27)18(19(26)23-25)12-15-5-2-10-24(15)14-6-8-17(9-7-14)30(22,28)29/h1-12H,(H,23,26)(H2,22,28,29).
What are the key properties of 4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 487.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 1016230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).