tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate

C30H39F3N2O7S — CID 58870462

IUPACtert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)CCCCN(CCc2ccccc2OC(F)(F)F)C(=O)OC(C)(C)C)cc2c1OCC2
InChIInChI=1S/C30H39F3N2O7S/c1-20(2)34-43(38,39)26-19-23(18-22-14-17-40-27(22)26)24(36)11-8-9-15-35(28(37)42-29(3,4)5)16-13-21-10-6-7-12-25(21)41-30(31,32)33/h6-7,10,12,18-20,34H,8-9,11,13-17H2,1-5H3
InChIKeyRFBFOMHUHIUJDA-UHFFFAOYSA-N
MW628.71 g/mol
LogP6.04
Rot. Bonds13

About tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate

tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate (PubChem CID 58870462) has the molecular formula C30H39F3N2O7S and a molecular weight of 628.71 g/mol. Its IUPAC name is tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate
PubChem CID58870462
Molecular FormulaC30H39F3N2O7S
Molecular Weight628.71 g/mol
Exact Mass628.24
IUPAC Nametert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)CCCCN(CCc2ccccc2OC(F)(F)F)C(=O)OC(C)(C)C)cc2c1OCC2
InChIInChI=1S/C30H39F3N2O7S/c1-20(2)34-43(38,39)26-19-23(18-22-14-17-40-27(22)26)24(36)11-8-9-15-35(28(37)42-29(3,4)5)16-13-21-10-6-7-12-25(21)41-30(31,32)33/h6-7,10,12,18-20,34H,8-9,11,13-17H2,1-5H3
InChIKeyRFBFOMHUHIUJDA-UHFFFAOYSA-N
XLogP6.04
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate (CID 58870462) is tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate is CC(C)NS(=O)(=O)c1cc(C(=O)CCCCN(CCc2ccccc2OC(F)(F)F)C(=O)OC(C)(C)C)cc2c1OCC2.
What is the InChIKey of tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate?
The InChIKey is RFBFOMHUHIUJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N2O7S/c1-20(2)34-43(38,39)26-19-23(18-22-14-17-40-27(22)26)24(36)11-8-9-15-35(28(37)42-29(3,4)5)16-13-21-10-6-7-12-25(21)41-30(31,32)33/h6-7,10,12,18-20,34H,8-9,11,13-17H2,1-5H3.
What are the key properties of tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate?
tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate has a molecular weight of 628.71 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 58870462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).