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

C19H17BrFNO5S — CID 67393437

IUPACethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C19H17BrFNO5S/c1-4-26-19(23)17-13-9-14(20)15(22(2)28(3,24)25)10-16(13)27-18(17)11-5-7-12(21)8-6-11/h5-10H,4H2,1-3H3
InChIKeyKUAKUZXZUHHUAD-UHFFFAOYSA-N
MW470.32 g/mol
LogP4.57
Rot. Bonds5

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

ethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (PubChem CID 67393437) has the molecular formula C19H17BrFNO5S and a molecular weight of 470.32 g/mol. Its IUPAC name is ethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
PubChem CID67393437
Molecular FormulaC19H17BrFNO5S
Molecular Weight470.32 g/mol
Exact Mass469.00
IUPAC Nameethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C19H17BrFNO5S/c1-4-26-19(23)17-13-9-14(20)15(22(2)28(3,24)25)10-16(13)27-18(17)11-5-7-12(21)8-6-11/h5-10H,4H2,1-3H3
InChIKeyKUAKUZXZUHHUAD-UHFFFAOYSA-N
XLogP4.57
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (CID 67393437) is ethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of ethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The InChIKey is KUAKUZXZUHHUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO5S/c1-4-26-19(23)17-13-9-14(20)15(22(2)28(3,24)25)10-16(13)27-18(17)11-5-7-12(21)8-6-11/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
ethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate has a molecular weight of 470.32 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 67393437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).