ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate

C28H26F3NO5S — CID 167174673

IUPACethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(C(F)(F)F)cc3)cc2c1C
InChIInChI=1S/C28H26F3NO5S/c1-3-36-27(33)26-19(2)24-17-23(13-14-25(24)37-26)38(34,35)32(16-15-20-7-5-4-6-8-20)18-21-9-11-22(12-10-21)28(29,30)31/h4-14,17H,3,15-16,18H2,1-2H3
InChIKeyFHCNQEWHZWIOAZ-UHFFFAOYSA-N
MW545.58 g/mol
LogP6.37
Rot. Bonds9

About ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate (PubChem CID 167174673) has the molecular formula C28H26F3NO5S and a molecular weight of 545.58 g/mol. Its IUPAC name is ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
PubChem CID167174673
Molecular FormulaC28H26F3NO5S
Molecular Weight545.58 g/mol
Exact Mass545.15
IUPAC Nameethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(C(F)(F)F)cc3)cc2c1C
InChIInChI=1S/C28H26F3NO5S/c1-3-36-27(33)26-19(2)24-17-23(13-14-25(24)37-26)38(34,35)32(16-15-20-7-5-4-6-8-20)18-21-9-11-22(12-10-21)28(29,30)31/h4-14,17H,3,15-16,18H2,1-2H3
InChIKeyFHCNQEWHZWIOAZ-UHFFFAOYSA-N
XLogP6.37
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate (CID 167174673) is ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(C(F)(F)F)cc3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is FHCNQEWHZWIOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO5S/c1-3-36-27(33)26-19(2)24-17-23(13-14-25(24)37-26)38(34,35)32(16-15-20-7-5-4-6-8-20)18-21-9-11-22(12-10-21)28(29,30)31/h4-14,17H,3,15-16,18H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 545.58 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).