methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

C18H15BrFNO5S — CID 67393516

IUPACmethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C18H15BrFNO5S/c1-21(27(3,23)24)14-9-15-12(8-13(14)19)16(18(22)25-2)17(26-15)10-4-6-11(20)7-5-10/h4-9H,1-3H3
InChIKeyWAMHKFKOZKLNHG-UHFFFAOYSA-N
MW456.29 g/mol
LogP4.18
Rot. Bonds4

About methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (PubChem CID 67393516) has the molecular formula C18H15BrFNO5S and a molecular weight of 456.29 g/mol. Its IUPAC name is methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
PubChem CID67393516
Molecular FormulaC18H15BrFNO5S
Molecular Weight456.29 g/mol
Exact Mass454.98
IUPAC Namemethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C18H15BrFNO5S/c1-21(27(3,23)24)14-9-15-12(8-13(14)19)16(18(22)25-2)17(26-15)10-4-6-11(20)7-5-10/h4-9H,1-3H3
InChIKeyWAMHKFKOZKLNHG-UHFFFAOYSA-N
XLogP4.18
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-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-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (CID 67393516) is methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The InChIKey is WAMHKFKOZKLNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO5S/c1-21(27(3,23)24)14-9-15-12(8-13(14)19)16(18(22)25-2)17(26-15)10-4-6-11(20)7-5-10/h4-9H,1-3H3.
What are the key properties of methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate has a molecular weight of 456.29 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 67393516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).