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

C23H22N4O4S — CID 1492504

IUPAC4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H22N4O4S/c1-15-12-18(16(2)27(15)19-8-10-20(11-9-19)32(24,30)31)13-21-22(28)26(23(29)25-21)14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,25,29)(H2,24,30,31)/b21-13+
InChIKeyAVZGKJSUAGAJQW-FYJGNVAPSA-N
MW450.52 g/mol
LogP2.83
Rot. Bonds5

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

4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (PubChem CID 1492504) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
PubChem CID1492504
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H22N4O4S/c1-15-12-18(16(2)27(15)19-8-10-20(11-9-19)32(24,30)31)13-21-22(28)26(23(29)25-21)14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,25,29)(H2,24,30,31)/b21-13+
InChIKeyAVZGKJSUAGAJQW-FYJGNVAPSA-N
XLogP2.83
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
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-[2,5-dimethyl-3-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 5429450
4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 6382538
(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 25250588
(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2284911
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245593
4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 1319304
4-[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 2914219
2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126237714
1-benzyl-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1400158
(5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126242847
4-[3-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 126234665
(5E)-1-benzyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6270491

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (CID 1492504) is 4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is AVZGKJSUAGAJQW-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-15-12-18(16(2)27(15)19-8-10-20(11-9-19)32(24,30)31)13-21-22(28)26(23(29)25-21)14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,25,29)(H2,24,30,31)/b21-13+.
What are the key properties of 4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 450.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 1492504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).