ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate

C28H31FN2O7S — CID 158856355

IUPACethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)CC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C28H31FN2O7S/c1-5-23(32)27-21-13-20(17-7-8-17)22(14-24(21)38-28(27)18-9-11-19(29)12-10-18)31(39(4,35)36)15-25(33)30(3)16-26(34)37-6-2/h9-14,17H,5-8,15-16H2,1-4H3
InChIKeyPIDRPWUTUFSGKN-UHFFFAOYSA-N
MW558.63 g/mol
LogP4.50
Rot. Bonds11

About ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate

ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate (PubChem CID 158856355) has the molecular formula C28H31FN2O7S and a molecular weight of 558.63 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate
PubChem CID158856355
Molecular FormulaC28H31FN2O7S
Molecular Weight558.63 g/mol
Exact Mass558.18
IUPAC Nameethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)CC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C28H31FN2O7S/c1-5-23(32)27-21-13-20(17-7-8-17)22(14-24(21)38-28(27)18-9-11-19(29)12-10-18)31(39(4,35)36)15-25(33)30(3)16-26(34)37-6-2/h9-14,17H,5-8,15-16H2,1-4H3
InChIKeyPIDRPWUTUFSGKN-UHFFFAOYSA-N
XLogP4.50
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate with MolForge

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Related Compounds

N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
methyl 1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentane-1-carboxylate
CID 158856357
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 158385436
ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 148715349
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 44514422
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67717185
[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid
CID 147044106
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
CID 149159644
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide
CID 86710151
N-[2-[3-(3-acetylphenyl)propoxy]ethyl]-N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide;ethyl 4-[3-[3-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]propyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 157485615
tert-butyl-dimethyl-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]silane;N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158505861
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate (CID 158856355) is ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)CC)c2cc1C1CC1)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate?
The InChIKey is PIDRPWUTUFSGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O7S/c1-5-23(32)27-21-13-20(17-7-8-17)22(14-24(21)38-28(27)18-9-11-19(29)12-10-18)31(39(4,35)36)15-25(33)30(3)16-26(34)37-6-2/h9-14,17H,5-8,15-16H2,1-4H3.
What are the key properties of ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate?
ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate has a molecular weight of 558.63 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate is sourced from PubChem (CID 158856355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).