ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate

C21H20FNO7S — CID 30023537

IUPACethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO7S/c1-3-28-21(25)20-17(16-6-4-5-7-18(16)30-20)13-29-19(24)12-23(2)31(26,27)15-10-8-14(22)9-11-15/h4-11H,3,12-13H2,1-2H3
InChIKeyQQYXIOOMWQDUSN-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.11
Rot. Bonds8

About ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 30023537) has the molecular formula C21H20FNO7S and a molecular weight of 449.46 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID30023537
Molecular FormulaC21H20FNO7S
Molecular Weight449.46 g/mol
Exact Mass449.09
IUPAC Nameethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO7S/c1-3-28-21(25)20-17(16-6-4-5-7-18(16)30-20)13-29-19(24)12-23(2)31(26,27)15-10-8-14(22)9-11-15/h4-11H,3,12-13H2,1-2H3
InChIKeyQQYXIOOMWQDUSN-UHFFFAOYSA-N
XLogP3.11
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-[[4-(diethylsulfamoyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560210
(2,6-dichlorophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848916
ethyl 3-[(2-chloro-4-fluorobenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560216
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8566763
ethyl 3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560190
(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848591
ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8566318
ethyl 3-[[4-[furan-2-ylmethyl(methyl)sulfamoyl]benzoyl]amino]-1-benzofuran-2-carboxylate
CID 43947524
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8535590
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 30023537) is ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is QQYXIOOMWQDUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO7S/c1-3-28-21(25)20-17(16-6-4-5-7-18(16)30-20)13-29-19(24)12-23(2)31(26,27)15-10-8-14(22)9-11-15/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 449.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 30023537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).