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

C20H20BrFN2O5S — CID 67393440

IUPAC5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCO)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C20H20BrFN2O5S/c1-23-20(26)18-14-10-15(21)16(24(8-3-9-25)30(2,27)28)11-17(14)29-19(18)12-4-6-13(22)7-5-12/h4-7,10-11,25H,3,8-9H2,1-2H3,(H,23,26)
InChIKeyMYVJGEFVKJDAHN-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.51
Rot. Bonds7

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

5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67393440) has the molecular formula C20H20BrFN2O5S and a molecular weight of 499.36 g/mol. Its IUPAC name is 5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID67393440
Molecular FormulaC20H20BrFN2O5S
Molecular Weight499.36 g/mol
Exact Mass498.03
IUPAC Name5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCO)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C20H20BrFN2O5S/c1-23-20(26)18-14-10-15(21)16(24(8-3-9-25)30(2,27)28)11-17(14)29-19(18)12-4-6-13(22)7-5-12/h4-7,10-11,25H,3,8-9H2,1-2H3,(H,23,26)
InChIKeyMYVJGEFVKJDAHN-UHFFFAOYSA-N
XLogP3.51
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide (CID 67393440) is 5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCO)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of 5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is MYVJGEFVKJDAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O5S/c1-23-20(26)18-14-10-15(21)16(24(8-3-9-25)30(2,27)28)11-17(14)29-19(18)12-4-6-13(22)7-5-12/h4-7,10-11,25H,3,8-9H2,1-2H3,(H,23,26).
What are the key properties of 5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?
5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 499.36 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67393440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).