tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate

C13H20N2O5S — CID 118723294

IUPACtert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15-8-9-19-10-4-6-11(7-5-10)21(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H2,14,17,18)
InChIKeyYZORVHQTGOBYRF-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.24
Rot. Bonds5

About tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate

tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate (PubChem CID 118723294) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate
PubChem CID118723294
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Nametert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15-8-9-19-10-4-6-11(7-5-10)21(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H2,14,17,18)
InChIKeyYZORVHQTGOBYRF-UHFFFAOYSA-N
XLogP1.24
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate (CID 118723294) is tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate?
The InChIKey is YZORVHQTGOBYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15-8-9-19-10-4-6-11(7-5-10)21(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H2,14,17,18).
What are the key properties of tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate?
tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate has a molecular weight of 316.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-sulfamoylphenoxy)ethyl]carbamate is sourced from PubChem (CID 118723294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).