phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate

C27H25N3O7S — CID 21168678

IUPACphenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
SMILESNS(=O)(=O)c1ccc(CCNC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C27H25N3O7S/c28-38(35,36)22-12-6-18(7-13-22)14-15-29-23-16-25(32)30(26(23)33)21-10-8-20(9-11-21)27(34)37-17-24(31)19-4-2-1-3-5-19/h1-13,23,29H,14-17H2,(H2,28,35,36)
InChIKeyZFXBLNSRMXMCBG-UHFFFAOYSA-N
MW535.58 g/mol
LogP1.84
Rot. Bonds10

About phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate

phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate (PubChem CID 21168678) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namephenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
PubChem CID21168678
Molecular FormulaC27H25N3O7S
Molecular Weight535.58 g/mol
Exact Mass535.14
IUPAC Namephenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
SMILESNS(=O)(=O)c1ccc(CCNC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C27H25N3O7S/c28-38(35,36)22-12-6-18(7-13-22)14-15-29-23-16-25(32)30(26(23)33)21-10-8-20(9-11-21)27(34)37-17-24(31)19-4-2-1-3-5-19/h1-13,23,29H,14-17H2,(H2,28,35,36)
InChIKeyZFXBLNSRMXMCBG-UHFFFAOYSA-N
XLogP1.84
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21171356
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167498
4-[2-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 7318799
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
CID 2230774
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168459
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167497
4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 2869088
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101424
4-[2-[[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 1090820
phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782224
4-[2-[[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 1420538
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170117

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate?
The IUPAC name of phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate (CID 21168678) is phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate is NS(=O)(=O)c1ccc(CCNC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate?
The InChIKey is ZFXBLNSRMXMCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7S/c28-38(35,36)22-12-6-18(7-13-22)14-15-29-23-16-25(32)30(26(23)33)21-10-8-20(9-11-21)27(34)37-17-24(31)19-4-2-1-3-5-19/h1-13,23,29H,14-17H2,(H2,28,35,36).
What are the key properties of phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate?
phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate has a molecular weight of 535.58 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21168678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).