ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate

C28H26N4O6S2 — CID 138497256

IUPACethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3nc4ccccc4n3CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C28H26N4O6S2/c1-2-38-27(35)19-9-11-20(12-10-19)32-25(33)17-24(26(32)34)39-28-30-22-5-3-4-6-23(22)31(28)16-15-18-7-13-21(14-8-18)40(29,36)37/h3-14,24H,2,15-17H2,1H3,(H2,29,36,37)
InChIKeyRHTTYCVDOAILPO-UHFFFAOYSA-N
MW578.67 g/mol
LogP3.53
Rot. Bonds9

About ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate

ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate (PubChem CID 138497256) has the molecular formula C28H26N4O6S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate
PubChem CID138497256
Molecular FormulaC28H26N4O6S2
Molecular Weight578.67 g/mol
Exact Mass578.13
IUPAC Nameethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3nc4ccccc4n3CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C28H26N4O6S2/c1-2-38-27(35)19-9-11-20(12-10-19)32-25(33)17-24(26(32)34)39-28-30-22-5-3-4-6-23(22)31(28)16-15-18-7-13-21(14-8-18)40(29,36)37/h3-14,24H,2,15-17H2,1H3,(H2,29,36,37)
InChIKeyRHTTYCVDOAILPO-UHFFFAOYSA-N
XLogP3.53
TPSA141.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate
CID 40942774
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
CID 2230774
ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101041
ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 25043609
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21168678
ethyl 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23861060
ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 3709959
ethyl 4-[(3S)-3-[(2S)-2-amino-3-ethoxy-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1300086
methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4596003
ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92542079

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate (CID 138497256) is ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(Sc3nc4ccccc4n3CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate?
The InChIKey is RHTTYCVDOAILPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6S2/c1-2-38-27(35)19-9-11-20(12-10-19)32-25(33)17-24(26(32)34)39-28-30-22-5-3-4-6-23(22)31(28)16-15-18-7-13-21(14-8-18)40(29,36)37/h3-14,24H,2,15-17H2,1H3,(H2,29,36,37).
What are the key properties of ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate?
ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate has a molecular weight of 578.67 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 138497256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).