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

C28H25BrF3NO5S — CID 167174160

IUPACethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(Br)cc3C(F)(F)F)cc2c1C
InChIInChI=1S/C28H25BrF3NO5S/c1-3-37-27(34)26-18(2)23-16-22(11-12-25(23)38-26)39(35,36)33(14-13-19-7-5-4-6-8-19)17-20-9-10-21(29)15-24(20)28(30,31)32/h4-12,15-16H,3,13-14,17H2,1-2H3
InChIKeyVBXHCUMFTWZWNM-UHFFFAOYSA-N
MW624.48 g/mol
LogP7.13
Rot. Bonds9

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

ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 167174160) has the molecular formula C28H25BrF3NO5S and a molecular weight of 624.48 g/mol. Its IUPAC name is ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID167174160
Molecular FormulaC28H25BrF3NO5S
Molecular Weight624.48 g/mol
Exact Mass623.06
IUPAC Nameethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(Br)cc3C(F)(F)F)cc2c1C
InChIInChI=1S/C28H25BrF3NO5S/c1-3-37-27(34)26-18(2)23-16-22(11-12-25(23)38-26)39(35,36)33(14-13-19-7-5-4-6-8-19)17-20-9-10-21(29)15-24(20)28(30,31)32/h4-12,15-16H,3,13-14,17H2,1-2H3
InChIKeyVBXHCUMFTWZWNM-UHFFFAOYSA-N
XLogP7.13
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.48
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 167174160) is ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(Br)cc3C(F)(F)F)cc2c1C.
What is the InChIKey of ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is VBXHCUMFTWZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrF3NO5S/c1-3-37-27(34)26-18(2)23-16-22(11-12-25(23)38-26)39(35,36)33(14-13-19-7-5-4-6-8-19)17-20-9-10-21(29)15-24(20)28(30,31)32/h4-12,15-16H,3,13-14,17H2,1-2H3.
What are the key properties of ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 624.48 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).