tert-butyl 5-sulfamoylisoindole-2-carboxylate

C13H16N2O4S — CID 90187105

IUPACtert-butyl 5-sulfamoylisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(S(N)(=O)=O)cc2c1
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)15-7-9-4-5-11(20(14,17)18)6-10(9)8-15/h4-8H,1-3H3,(H2,14,17,18)
InChIKeyMITDFVSJOSOXJQ-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.07
Rot. Bonds1

About tert-butyl 5-sulfamoylisoindole-2-carboxylate

tert-butyl 5-sulfamoylisoindole-2-carboxylate (PubChem CID 90187105) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is tert-butyl 5-sulfamoylisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-sulfamoylisoindole-2-carboxylate
PubChem CID90187105
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nametert-butyl 5-sulfamoylisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(S(N)(=O)=O)cc2c1
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)15-7-9-4-5-11(20(14,17)18)6-10(9)8-15/h4-8H,1-3H3,(H2,14,17,18)
InChIKeyMITDFVSJOSOXJQ-UHFFFAOYSA-N
XLogP2.07
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-sulfamoylisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-sulfamoylisoindole-2-carboxylate (CID 90187105) is tert-butyl 5-sulfamoylisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-sulfamoylisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-sulfamoylisoindole-2-carboxylate is CC(C)(C)OC(=O)n1cc2ccc(S(N)(=O)=O)cc2c1.
What is the InChIKey of tert-butyl 5-sulfamoylisoindole-2-carboxylate?
The InChIKey is MITDFVSJOSOXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)15-7-9-4-5-11(20(14,17)18)6-10(9)8-15/h4-8H,1-3H3,(H2,14,17,18).
What are the key properties of tert-butyl 5-sulfamoylisoindole-2-carboxylate?
tert-butyl 5-sulfamoylisoindole-2-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-sulfamoylisoindole-2-carboxylate is sourced from PubChem (CID 90187105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).