(1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate

C19H18N2O6S — CID 41214201

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H18N2O6S/c1-12(2)20-28(25,26)14-7-5-6-13(10-14)19(24)27-11-21-17(22)15-8-3-4-9-16(15)18(21)23/h3-10,12,20H,11H2,1-2H3
InChIKeyHYVHLVCRQSMRNR-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.78
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate

(1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 41214201) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate
PubChem CID41214201
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H18N2O6S/c1-12(2)20-28(25,26)14-7-5-6-13(10-14)19(24)27-11-21-17(22)15-8-3-4-9-16(15)18(21)23/h3-10,12,20H,11H2,1-2H3
InChIKeyHYVHLVCRQSMRNR-UHFFFAOYSA-N
XLogP1.78
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 41451176
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 42972090
(1-methylpyrazol-4-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate
CID 78797354
(2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate
CID 26698526
4-(1,3-dioxoisoindol-2-yl)butyl 3-(cyclopropylsulfamoyl)benzoate
CID 46535308
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768116
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768418
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55402128
(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2475853
(1,3-dioxoisoindol-2-yl)methyl 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 16596216
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768037
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate (CID 41214201) is (1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is HYVHLVCRQSMRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-12(2)20-28(25,26)14-7-5-6-13(10-14)19(24)27-11-21-17(22)15-8-3-4-9-16(15)18(21)23/h3-10,12,20H,11H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate?
(1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 402.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 41214201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).