4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid

C21H20ClN3O7S — CID 5076731

IUPAC4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid
SMILESNS(=O)(=O)c1ccc(CN(C(=O)CCC(=O)O)C2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H20ClN3O7S/c22-14-2-1-3-15(10-14)25-19(27)11-17(21(25)30)24(18(26)8-9-20(28)29)12-13-4-6-16(7-5-13)33(23,31)32/h1-7,10,17H,8-9,11-12H2,(H,28,29)(H2,23,31,32)
InChIKeyJPCQECBCEFZJOW-UHFFFAOYSA-N
MW493.93 g/mol
LogP1.51
Rot. Bonds8

About 4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid

4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 5076731) has the molecular formula C21H20ClN3O7S and a molecular weight of 493.93 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID5076731
Molecular FormulaC21H20ClN3O7S
Molecular Weight493.93 g/mol
Exact Mass493.07
IUPAC Name4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid
SMILESNS(=O)(=O)c1ccc(CN(C(=O)CCC(=O)O)C2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H20ClN3O7S/c22-14-2-1-3-15(10-14)25-19(27)11-17(21(25)30)24(18(26)8-9-20(28)29)12-13-4-6-16(7-5-13)33(23,31)32/h1-7,10,17H,8-9,11-12H2,(H,28,29)(H2,23,31,32)
InChIKeyJPCQECBCEFZJOW-UHFFFAOYSA-N
XLogP1.51
TPSA155.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid (CID 5076731) is 4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid is NS(=O)(=O)c1ccc(CN(C(=O)CCC(=O)O)C2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is JPCQECBCEFZJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O7S/c22-14-2-1-3-15(10-14)25-19(27)11-17(21(25)30)24(18(26)8-9-20(28)29)12-13-4-6-16(7-5-13)33(23,31)32/h1-7,10,17H,8-9,11-12H2,(H,28,29)(H2,23,31,32).
What are the key properties of 4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid?
4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 493.93 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 5076731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).