2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

C20H19BrN2O6S — CID 2498174

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H19BrN2O6S/c1-12(2)22-30(27,28)13-7-8-17(21)16(11-13)20(26)29-10-9-23-18(24)14-5-3-4-6-15(14)19(23)25/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyYEYUHFRMTZYJKG-UHFFFAOYSA-N
MW495.35 g/mol
LogP2.59
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 2498174) has the molecular formula C20H19BrN2O6S and a molecular weight of 495.35 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID2498174
Molecular FormulaC20H19BrN2O6S
Molecular Weight495.35 g/mol
Exact Mass494.01
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H19BrN2O6S/c1-12(2)22-30(27,28)13-7-8-17(21)16(11-13)20(26)29-10-9-23-18(24)14-5-3-4-6-15(14)19(23)25/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyYEYUHFRMTZYJKG-UHFFFAOYSA-N
XLogP2.59
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
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 2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (CID 2498174) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is YEYUHFRMTZYJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O6S/c1-12(2)22-30(27,28)13-7-8-17(21)16(11-13)20(26)29-10-9-23-18(24)14-5-3-4-6-15(14)19(23)25/h3-8,11-12,22H,9-10H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 495.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 2498174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).