ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate

C33H31FN2O5S — CID 67394191

IUPACethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCN(C)c3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C33H31FN2O5S/c1-4-40-33(37)31-28-21-27(23-11-7-5-8-12-23)29(22-30(28)41-32(31)24-15-17-25(34)18-16-24)36(42(3,38)39)20-19-35(2)26-13-9-6-10-14-26/h5-18,21-22H,4,19-20H2,1-3H3
InChIKeyPXMMWDTVRZCLDP-UHFFFAOYSA-N
MW586.69 g/mol
LogP6.99
Rot. Bonds10

About ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate

ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate (PubChem CID 67394191) has the molecular formula C33H31FN2O5S and a molecular weight of 586.69 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
PubChem CID67394191
Molecular FormulaC33H31FN2O5S
Molecular Weight586.69 g/mol
Exact Mass586.19
IUPAC Nameethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCN(C)c3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12
InChIInChI=1S/C33H31FN2O5S/c1-4-40-33(37)31-28-21-27(23-11-7-5-8-12-23)29(22-30(28)41-32(31)24-15-17-25(34)18-16-24)36(42(3,38)39)20-19-35(2)26-13-9-6-10-14-26/h5-18,21-22H,4,19-20H2,1-3H3
InChIKeyPXMMWDTVRZCLDP-UHFFFAOYSA-N
XLogP6.99
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-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

Related Compounds

2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53377980
N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 157274343
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
CID 88981485
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate
CID 88981494
ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate
CID 123483126
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate
CID 123364272
ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275354
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate (CID 67394191) is ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCN(C)c3ccccc3)S(C)(=O)=O)c(-c3ccccc3)cc12.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is PXMMWDTVRZCLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2O5S/c1-4-40-33(37)31-28-21-27(23-11-7-5-8-12-23)29(22-30(28)41-32(31)24-15-17-25(34)18-16-24)36(42(3,38)39)20-19-35(2)26-13-9-6-10-14-26/h5-18,21-22H,4,19-20H2,1-3H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate?
ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 67394191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).