4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

C16H16N4O4S — CID 1319304

IUPAC4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H16N4O4S/c1-9-7-11(8-14-15(21)19-16(22)18-14)10(2)20(9)12-3-5-13(6-4-12)25(17,23)24/h3-8H,1-2H3,(H2,17,23,24)(H2,18,19,21,22)/b14-8-
InChIKeyJXPUAEGUABUULM-ZSOIEALJSA-N
MW360.40 g/mol
LogP0.92
Rot. Bonds3

About 4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (PubChem CID 1319304) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
PubChem CID1319304
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H16N4O4S/c1-9-7-11(8-14-15(21)19-16(22)18-14)10(2)20(9)12-3-5-13(6-4-12)25(17,23)24/h3-8H,1-2H3,(H2,17,23,24)(H2,18,19,21,22)/b14-8-
InChIKeyJXPUAEGUABUULM-ZSOIEALJSA-N
XLogP0.92
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 2914219
(5E)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 921631
5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2883536
(5Z)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 6248542
4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 6382538
4-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzenesulfonamide
CID 3597097
4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 1492504
(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 6382376
(5Z)-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2280157
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 817640
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 714802
4-[2,5-dimethyl-3-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 5429450

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (CID 1319304) is 4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is JXPUAEGUABUULM-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-9-7-11(8-14-15(21)19-16(22)18-14)10(2)20(9)12-3-5-13(6-4-12)25(17,23)24/h3-8H,1-2H3,(H2,17,23,24)(H2,18,19,21,22)/b14-8-.
What are the key properties of 4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 360.40 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 1319304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).