ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C25H22N2O6S2 — CID 23101041

IUPACethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C25H22N2O6S2/c1-2-33-25(30)17-8-12-19(13-9-17)27-23(28)16-22(24(27)29)34-20-14-10-18(11-15-20)26-35(31,32)21-6-4-3-5-7-21/h3-15,22,26H,2,16H2,1H3
InChIKeyJUTAXYUUVMQLDG-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.09
Rot. Bonds8

About ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23101041) has the molecular formula C25H22N2O6S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23101041
Molecular FormulaC25H22N2O6S2
Molecular Weight510.59 g/mol
Exact Mass510.09
IUPAC Nameethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C25H22N2O6S2/c1-2-33-25(30)17-8-12-19(13-9-17)27-23(28)16-22(24(27)29)34-20-14-10-18(11-15-20)26-35(31,32)21-6-4-3-5-7-21/h3-15,22,26H,2,16H2,1H3
InChIKeyJUTAXYUUVMQLDG-UHFFFAOYSA-N
XLogP4.09
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366
2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid
CID 23101843
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172548
ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate
CID 40942774
ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172679
4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide
CID 23098766
[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 23095789
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 23100475
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23101041) is ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is JUTAXYUUVMQLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S2/c1-2-33-25(30)17-8-12-19(13-9-17)27-23(28)16-22(24(27)29)34-20-14-10-18(11-15-20)26-35(31,32)21-6-4-3-5-7-21/h3-15,22,26H,2,16H2,1H3.
What are the key properties of ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 510.59 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23101041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).