[5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid

C24H27F3N2O7S — CID 69400814

IUPAC[5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid
SMILESCNS(=O)(=O)c1cc(C(=O)CCCCN(CCc2ccccc2OC(F)(F)F)C(=O)O)cc2c1OCC2
InChIInChI=1S/C24H27F3N2O7S/c1-28-37(33,34)21-15-18(14-17-10-13-35-22(17)21)19(30)7-4-5-11-29(23(31)32)12-9-16-6-2-3-8-20(16)36-24(25,26)27/h2-3,6,8,14-15,28H,4-5,7,9-13H2,1H3,(H,31,32)
InChIKeyOYLUCSMKFIDKJZ-UHFFFAOYSA-N
MW544.55 g/mol
LogP4.00
Rot. Bonds12

About [5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid

[5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid (PubChem CID 69400814) has the molecular formula C24H27F3N2O7S and a molecular weight of 544.55 g/mol. Its IUPAC name is [5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid
PubChem CID69400814
Molecular FormulaC24H27F3N2O7S
Molecular Weight544.55 g/mol
Exact Mass544.15
IUPAC Name[5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid
SMILESCNS(=O)(=O)c1cc(C(=O)CCCCN(CCc2ccccc2OC(F)(F)F)C(=O)O)cc2c1OCC2
InChIInChI=1S/C24H27F3N2O7S/c1-28-37(33,34)21-15-18(14-17-10-13-35-22(17)21)19(30)7-4-5-11-29(23(31)32)12-9-16-6-2-3-8-20(16)36-24(25,26)27/h2-3,6,8,14-15,28H,4-5,7,9-13H2,1H3,(H,31,32)
InChIKeyOYLUCSMKFIDKJZ-UHFFFAOYSA-N
XLogP4.00
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
The IUPAC name of [5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid (CID 69400814) is [5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid.
What is the SMILES notation for [5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
The canonical SMILES for [5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid is CNS(=O)(=O)c1cc(C(=O)CCCCN(CCc2ccccc2OC(F)(F)F)C(=O)O)cc2c1OCC2.
What is the InChIKey of [5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
The InChIKey is OYLUCSMKFIDKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O7S/c1-28-37(33,34)21-15-18(14-17-10-13-35-22(17)21)19(30)7-4-5-11-29(23(31)32)12-9-16-6-2-3-8-20(16)36-24(25,26)27/h2-3,6,8,14-15,28H,4-5,7,9-13H2,1H3,(H,31,32).
What are the key properties of [5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
[5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid has a molecular weight of 544.55 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 69400814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).