3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide

C24H22BrF3N4O4S — CID 10008705

IUPAC3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide
SMILESCCc1nc(CC)n(Cc2ccc3oc(-c4ccccc4NS(=O)(=O)C(F)(F)F)c(Br)c3c2)c1C(N)=O
InChIInChI=1S/C24H22BrF3N4O4S/c1-3-16-21(23(29)33)32(19(4-2)30-16)12-13-9-10-18-15(11-13)20(25)22(36-18)14-7-5-6-8-17(14)31-37(34,35)24(26,27)28/h5-11,31H,3-4,12H2,1-2H3,(H2,29,33)
InChIKeyOTQMQQWLHZDIEA-UHFFFAOYSA-N
MW599.43 g/mol
LogP5.59
Rot. Bonds8

About 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide

3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide (PubChem CID 10008705) has the molecular formula C24H22BrF3N4O4S and a molecular weight of 599.43 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide
PubChem CID10008705
Molecular FormulaC24H22BrF3N4O4S
Molecular Weight599.43 g/mol
Exact Mass598.05
IUPAC Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide
SMILESCCc1nc(CC)n(Cc2ccc3oc(-c4ccccc4NS(=O)(=O)C(F)(F)F)c(Br)c3c2)c1C(N)=O
InChIInChI=1S/C24H22BrF3N4O4S/c1-3-16-21(23(29)33)32(19(4-2)30-16)12-13-9-10-18-15(11-13)20(25)22(36-18)14-7-5-6-8-17(14)31-37(34,35)24(26,27)28/h5-11,31H,3-4,12H2,1-2H3,(H2,29,33)
InChIKeyOTQMQQWLHZDIEA-UHFFFAOYSA-N
XLogP5.59
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.43
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide (CID 10008705) is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide is CCc1nc(CC)n(Cc2ccc3oc(-c4ccccc4NS(=O)(=O)C(F)(F)F)c(Br)c3c2)c1C(N)=O.
What is the InChIKey of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide?
The InChIKey is OTQMQQWLHZDIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N4O4S/c1-3-16-21(23(29)33)32(19(4-2)30-16)12-13-9-10-18-15(11-13)20(25)22(36-18)14-7-5-6-8-17(14)31-37(34,35)24(26,27)28/h5-11,31H,3-4,12H2,1-2H3,(H2,29,33).
What are the key properties of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide?
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide has a molecular weight of 599.43 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide is sourced from PubChem (CID 10008705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).