(1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate

C19H16N2O6S — CID 42330969

IUPAC(1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16N2O6S/c1-2-11-20-28(25,26)14-9-7-13(8-10-14)19(24)27-12-21-17(22)15-5-3-4-6-16(15)18(21)23/h2-10,20H,1,11-12H2
InChIKeyOGDJTENFQIXRCT-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.56
Rot. Bonds7

About (1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate

(1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 42330969) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID42330969
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16N2O6S/c1-2-11-20-28(25,26)14-9-7-13(8-10-14)19(24)27-12-21-17(22)15-5-3-4-6-16(15)18(21)23/h2-10,20H,1,11-12H2
InChIKeyOGDJTENFQIXRCT-UHFFFAOYSA-N
XLogP1.56
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3970570
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(ethylsulfamoyl)benzoate
CID 8568285
(1,3-dioxoisoindol-2-yl)methyl 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 16596216
(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 3327502
[2-(4-fluorophenyl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828416
[2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568392
4-(prop-2-enylsulfamoyl)benzoic acid
CID 2512621
4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
CID 36707218
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568414
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568399
(1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 41451176
2-(2,5-dimethylphenoxy)ethyl 4-(prop-2-enylsulfamoyl)benzoate
CID 42330839

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate (CID 42330969) is (1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is OGDJTENFQIXRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-2-11-20-28(25,26)14-9-7-13(8-10-14)19(24)27-12-21-17(22)15-5-3-4-6-16(15)18(21)23/h2-10,20H,1,11-12H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate?
(1,3-dioxoisoindol-2-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 400.41 g/mol, XLogP of 1.56, 7 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 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 42330969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).