[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

C23H25N3O7S — CID 2161551

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2C1=O
InChIInChI=1S/C23H25N3O7S/c1-2-3-12-26-21(28)18-9-6-16(13-19(18)22(26)29)23(30)33-14-20(27)25-11-10-15-4-7-17(8-5-15)34(24,31)32/h4-9,13H,2-3,10-12,14H2,1H3,(H,25,27)(H2,24,31,32)
InChIKeyUNEREHHAHCDCNS-UHFFFAOYSA-N
MW487.53 g/mol
LogP1.25
Rot. Bonds10

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2161551) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID2161551
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2C1=O
InChIInChI=1S/C23H25N3O7S/c1-2-3-12-26-21(28)18-9-6-16(13-19(18)22(26)29)23(30)33-14-20(27)25-11-10-15-4-7-17(8-5-15)34(24,31)32/h4-9,13H,2-3,10-12,14H2,1H3,(H,25,27)(H2,24,31,32)
InChIKeyUNEREHHAHCDCNS-UHFFFAOYSA-N
XLogP1.25
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 2161551) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2C1=O.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UNEREHHAHCDCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-2-3-12-26-21(28)18-9-6-16(13-19(18)22(26)29)23(30)33-14-20(27)25-11-10-15-4-7-17(8-5-15)34(24,31)32/h4-9,13H,2-3,10-12,14H2,1H3,(H,25,27)(H2,24,31,32).
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 487.53 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2161551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).