methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate

C17H14N2O6S — CID 155814243

IUPACmethyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIInChI=1S/C17H14N2O6S/c1-25-17(22)11-4-7-13-14(8-11)16(21)19(15(13)20)9-10-2-5-12(6-3-10)26(18,23)24/h2-8H,9H2,1H3,(H2,18,23,24)
InChIKeyNQQBCMKZBQOLKG-UHFFFAOYSA-N
MW374.37 g/mol
LogP0.92
Rot. Bonds4

About methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate

methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate (PubChem CID 155814243) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate
PubChem CID155814243
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Namemethyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIInChI=1S/C17H14N2O6S/c1-25-17(22)11-4-7-13-14(8-11)16(21)19(15(13)20)9-10-2-5-12(6-3-10)26(18,23)24/h2-8H,9H2,1H3,(H2,18,23,24)
InChIKeyNQQBCMKZBQOLKG-UHFFFAOYSA-N
XLogP0.92
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 50.92
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

ethyl 2-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzenecarboxylate
CID 3732922
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
Methyl 4-(isoindolin-2-ylsulfonyl)benzoate
CID 4916052
(1,3-Dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4855721
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
CID 10088912
1,3-Dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylic acid
CID 155806386
Methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate
CID 155807954
Methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate
CID 155807963
1,3-Dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylic acid
CID 155809525
1,3-Dioxo-2-[(4-sulfamoylbenzoyl)amino]isoindole-5-carboxylic acid
CID 168295333
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2161551
methyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 802617

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate?
The IUPAC name of methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate (CID 155814243) is methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate?
The canonical SMILES for methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O.
What is the InChIKey of methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate?
The InChIKey is NQQBCMKZBQOLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-25-17(22)11-4-7-13-14(8-11)16(21)19(15(13)20)9-10-2-5-12(6-3-10)26(18,23)24/h2-8H,9H2,1H3,(H2,18,23,24).
What are the key properties of methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate?
methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate has a molecular weight of 374.37 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindole-5-carboxylate is sourced from PubChem (CID 155814243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).