tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate

C14H22N2O5S — CID 118723295

IUPACtert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H22N2O5S/c1-14(2,3)21-13(17)16-9-4-10-20-11-5-7-12(8-6-11)22(15,18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H2,15,18,19)
InChIKeyIKUSUCOSTUIEBU-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.63
Rot. Bonds6

About tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate

tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate (PubChem CID 118723295) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate
PubChem CID118723295
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Nametert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H22N2O5S/c1-14(2,3)21-13(17)16-9-4-10-20-11-5-7-12(8-6-11)22(15,18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H2,15,18,19)
InChIKeyIKUSUCOSTUIEBU-UHFFFAOYSA-N
XLogP1.63
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.63
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-[3-(4-sulfamoylphenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate (CID 118723295) is tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate?
The InChIKey is IKUSUCOSTUIEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-14(2,3)21-13(17)16-9-4-10-20-11-5-7-12(8-6-11)22(15,18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H2,15,18,19).
What are the key properties of tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate?
tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate has a molecular weight of 330.41 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-sulfamoylphenoxy)propyl]carbamate is sourced from PubChem (CID 118723295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).