methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate

C17H13BrFNO5S — CID 67393054

IUPACmethyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C17H13BrFNO5S/c1-24-17(21)15-11-7-12(18)13(20-26(2,22)23)8-14(11)25-16(15)9-3-5-10(19)6-4-9/h3-8,20H,1-2H3
InChIKeyAJVHBVZWVMQACW-UHFFFAOYSA-N
MW442.26 g/mol
LogP4.16
Rot. Bonds4

About methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate

methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate (PubChem CID 67393054) has the molecular formula C17H13BrFNO5S and a molecular weight of 442.26 g/mol. Its IUPAC name is methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
PubChem CID67393054
Molecular FormulaC17H13BrFNO5S
Molecular Weight442.26 g/mol
Exact Mass440.97
IUPAC Namemethyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C17H13BrFNO5S/c1-24-17(21)15-11-7-12(18)13(20-26(2,22)23)8-14(11)25-16(15)9-3-5-10(19)6-4-9/h3-8,20H,1-2H3
InChIKeyAJVHBVZWVMQACW-UHFFFAOYSA-N
XLogP4.16
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate (CID 67393054) is methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(Br)cc12.
What is the InChIKey of methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate?
The InChIKey is AJVHBVZWVMQACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO5S/c1-24-17(21)15-11-7-12(18)13(20-26(2,22)23)8-14(11)25-16(15)9-3-5-10(19)6-4-9/h3-8,20H,1-2H3.
What are the key properties of methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate?
methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate has a molecular weight of 442.26 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 67393054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).