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

C20H20BrFN2O5S — CID 67393439

IUPAC5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCCO)c(Br)cc12
InChIInChI=1S/C20H20BrFN2O5S/c1-23-20(26)18-14-10-15(21)16(24-30(27,28)9-3-2-8-25)11-17(14)29-19(18)12-4-6-13(22)7-5-12/h4-7,10-11,24-25H,2-3,8-9H2,1H3,(H,23,26)
InChIKeyUJWWYGCXEMSFRO-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.88
Rot. Bonds8

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

5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67393439) has the molecular formula C20H20BrFN2O5S and a molecular weight of 499.36 g/mol. Its IUPAC name is 5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID67393439
Molecular FormulaC20H20BrFN2O5S
Molecular Weight499.36 g/mol
Exact Mass498.03
IUPAC Name5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCCO)c(Br)cc12
InChIInChI=1S/C20H20BrFN2O5S/c1-23-20(26)18-14-10-15(21)16(24-30(27,28)9-3-2-8-25)11-17(14)29-19(18)12-4-6-13(22)7-5-12/h4-7,10-11,24-25H,2-3,8-9H2,1H3,(H,23,26)
InChIKeyUJWWYGCXEMSFRO-UHFFFAOYSA-N
XLogP3.88
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide (CID 67393439) is 5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCCO)c(Br)cc12.
What is the InChIKey of 5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is UJWWYGCXEMSFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O5S/c1-23-20(26)18-14-10-15(21)16(24-30(27,28)9-3-2-8-25)11-17(14)29-19(18)12-4-6-13(22)7-5-12/h4-7,10-11,24-25H,2-3,8-9H2,1H3,(H,23,26).
What are the key properties of 5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide?
5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 499.36 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluorophenyl)-6-(4-hydroxybutylsulfonylamino)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67393439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).