5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide

C23H25BrFN3O5S — CID 67394929

IUPAC5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCN3CCOCC3)c(Br)cc12
InChIInChI=1S/C23H25BrFN3O5S/c1-26-23(29)21-17-13-18(24)19(14-20(17)33-22(21)15-3-5-16(25)6-4-15)27-34(30,31)12-2-7-28-8-10-32-11-9-28/h3-6,13-14,27H,2,7-12H2,1H3,(H,26,29)
InChIKeyLGVUZDFEBXUFJS-UHFFFAOYSA-N
MW554.44 g/mol
LogP3.83
Rot. Bonds8

About 5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide

5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide (PubChem CID 67394929) has the molecular formula C23H25BrFN3O5S and a molecular weight of 554.44 g/mol. Its IUPAC name is 5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide
PubChem CID67394929
Molecular FormulaC23H25BrFN3O5S
Molecular Weight554.44 g/mol
Exact Mass553.07
IUPAC Name5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCN3CCOCC3)c(Br)cc12
InChIInChI=1S/C23H25BrFN3O5S/c1-26-23(29)21-17-13-18(24)19(14-20(17)33-22(21)15-3-5-16(25)6-4-15)27-34(30,31)12-2-7-28-8-10-32-11-9-28/h3-6,13-14,27H,2,7-12H2,1H3,(H,26,29)
InChIKeyLGVUZDFEBXUFJS-UHFFFAOYSA-N
XLogP3.83
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
CID 71138955
5-cyclopropyl-2-(4-fluorophenyl)-6-[3-(2-hydroxyethoxy)propylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 134263235
6-(4-cyanobutylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71140160
6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71138702
6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258318
6-[2-[4-bromo-3-(trifluoromethyl)phenyl]ethylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67354766
[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid
CID 144679662
5-(4-cyanophenyl)-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71140107
2-(4-fluorophenyl)-5-(2-methoxyethoxy)-N-methyl-6-morpholin-4-yl-1-benzofuran-3-carboxamide
CID 10048210
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121348667
8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258761

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide (CID 67394929) is 5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCN3CCOCC3)c(Br)cc12.
What is the InChIKey of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide?
The InChIKey is LGVUZDFEBXUFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN3O5S/c1-26-23(29)21-17-13-18(24)19(14-20(17)33-22(21)15-3-5-16(25)6-4-15)27-34(30,31)12-2-7-28-8-10-32-11-9-28/h3-6,13-14,27H,2,7-12H2,1H3,(H,26,29).
What are the key properties of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide?
5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide has a molecular weight of 554.44 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67394929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).