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

C22H20N4O4S — CID 6382538

IUPAC4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H20N4O4S/c1-14-12-16(15(2)25(14)18-8-10-19(11-9-18)31(23,29)30)13-20-21(27)26(22(28)24-20)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,24,28)(H2,23,29,30)/b20-13+
InChIKeyYGAFBLGTYUXWIF-DEDYPNTBSA-N
MW436.49 g/mol
LogP2.84
Rot. Bonds4

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

4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (PubChem CID 6382538) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
PubChem CID6382538
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H20N4O4S/c1-14-12-16(15(2)25(14)18-8-10-19(11-9-18)31(23,29)30)13-20-21(27)26(22(28)24-20)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,24,28)(H2,23,29,30)/b20-13+
InChIKeyYGAFBLGTYUXWIF-DEDYPNTBSA-N
XLogP2.84
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.84
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-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 1492504
(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126017335
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
4-[2,5-dimethyl-3-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 5429450
(5Z)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 46500101
ethyl 3-[3-[(Z)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 988609
(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126016068
(5E)-3-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126255508
(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 848115
(5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126077653
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245593

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (CID 6382538) is 4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is YGAFBLGTYUXWIF-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-14-12-16(15(2)25(14)18-8-10-19(11-9-18)31(23,29)30)13-20-21(27)26(22(28)24-20)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,24,28)(H2,23,29,30)/b20-13+.
What are the key properties of 4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 436.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 6382538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).