ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate

C29H31FN2O6S — CID 123483126

IUPACethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate
SMILESCCOC(=O)CCCN(c1cc2oc(-c3ccc(F)cc3)c(C(O)NC)c2cc1-c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H31FN2O6S/c1-4-37-26(33)11-8-16-32(39(3,35)36)24-18-25-23(17-22(24)19-9-6-5-7-10-19)27(29(34)31-2)28(38-25)20-12-14-21(30)15-13-20/h5-7,9-10,12-15,17-18,29,31,34H,4,8,11,16H2,1-3H3
InChIKeyLKZUONWMBIRKSB-UHFFFAOYSA-N
MW554.64 g/mol
LogP5.23
Rot. Bonds11

About ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate

ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate (PubChem CID 123483126) has the molecular formula C29H31FN2O6S and a molecular weight of 554.64 g/mol. Its IUPAC name is ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate
PubChem CID123483126
Molecular FormulaC29H31FN2O6S
Molecular Weight554.64 g/mol
Exact Mass554.19
IUPAC Nameethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate
SMILESCCOC(=O)CCCN(c1cc2oc(-c3ccc(F)cc3)c(C(O)NC)c2cc1-c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H31FN2O6S/c1-4-37-26(33)11-8-16-32(39(3,35)36)24-18-25-23(17-22(24)19-9-6-5-7-10-19)27(29(34)31-2)28(38-25)20-12-14-21(30)15-13-20/h5-7,9-10,12-15,17-18,29,31,34H,4,8,11,16H2,1-3H3
InChIKeyLKZUONWMBIRKSB-UHFFFAOYSA-N
XLogP5.23
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
CID 67394191
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190
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
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate
CID 88981494
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
N-[4-(benzimidazol-1-yl)butyl]-N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-phenyl-1-benzofuran-6-yl]methanesulfonamide
CID 123442776
2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 123179356

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate?
The IUPAC name of ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate (CID 123483126) is ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate is CCOC(=O)CCCN(c1cc2oc(-c3ccc(F)cc3)c(C(O)NC)c2cc1-c1ccccc1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate?
The InChIKey is LKZUONWMBIRKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O6S/c1-4-37-26(33)11-8-16-32(39(3,35)36)24-18-25-23(17-22(24)19-9-6-5-7-10-19)27(29(34)31-2)28(38-25)20-12-14-21(30)15-13-20/h5-7,9-10,12-15,17-18,29,31,34H,4,8,11,16H2,1-3H3.
What are the key properties of ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate?
ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate has a molecular weight of 554.64 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate is sourced from PubChem (CID 123483126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).