ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate

C20H21N3O6S — CID 2230774

IUPACethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C20H21N3O6S/c1-2-29-20(26)14-5-7-15(8-6-14)23-18(24)11-17(19(23)25)22-12-13-3-9-16(10-4-13)30(21,27)28/h3-10,17,22H,2,11-12H2,1H3,(H2,21,27,28)/t17-/m1/s1
InChIKeyQCNUSYGMVANURL-QGZVFWFLSA-N
MW431.47 g/mol
LogP0.93
Rot. Bonds7

About ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate

ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate (PubChem CID 2230774) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
PubChem CID2230774
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Nameethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C20H21N3O6S/c1-2-29-20(26)14-5-7-15(8-6-14)23-18(24)11-17(19(23)25)22-12-13-3-9-16(10-4-13)30(21,27)28/h3-10,17,22H,2,11-12H2,1H3,(H2,21,27,28)/t17-/m1/s1
InChIKeyQCNUSYGMVANURL-QGZVFWFLSA-N
XLogP0.93
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3R)-2,5-dioxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-1-yl]benzoate
CID 27356759
4-[[[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
CID 1418366
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2877197
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153
phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21168678
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168459
ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate
CID 40942774
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21171356
ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 25043609
4-[[[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
CID 1118623
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099131

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate (CID 2230774) is ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@@H](NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate?
The InChIKey is QCNUSYGMVANURL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-2-29-20(26)14-5-7-15(8-6-14)23-18(24)11-17(19(23)25)22-12-13-3-9-16(10-4-13)30(21,27)28/h3-10,17,22H,2,11-12H2,1H3,(H2,21,27,28)/t17-/m1/s1.
What are the key properties of ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate?
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate has a molecular weight of 431.47 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2230774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).