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

C72H76F2N2O15S2 — CID 157485615

IUPACN-[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
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCCc3cccc(C(C)=O)c3)S(C)(=O)=O)c(C3CC3)cc12.CCOC(=O)C(=O)C=C(O)c1cccc(CCCOCCN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1
InChIInChI=1S/C38H40FNO9S.C34H36FNO6S/c1-4-32(41)36-30-21-29(25-11-12-25)31(22-35(30)49-37(36)26-13-15-28(39)16-14-26)40(50(3,45)46)17-19-47-18-7-9-24-8-6-10-27(20-24)33(42)23-34(43)38(44)48-5-2;1-4-31(38)33-29-20-28(24-10-11-24)30(21-32(29)42-34(33)25-12-14-27(35)15-13-25)36(43(3,39)40)16-18-41-17-6-8-23-7-5-9-26(19-23)22(2)37/h6,8,10,13-16,20-23,25,42H,4-5,7,9,11-12,17-19H2,1-3H3;5,7,9,12-15,19-21,24H,4,6,8,10-11,16-18H2,1-3H3
InChIKeyPNYZXWJQCLQGFL-UHFFFAOYSA-N
MW1311.53 g/mol
LogP14.48
Rot. Bonds31

About 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

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 (PubChem CID 157485615) has the molecular formula C72H76F2N2O15S2 and a molecular weight of 1311.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID157485615
Molecular FormulaC72H76F2N2O15S2
Molecular Weight1311.53 g/mol
Exact Mass1310.47
IUPAC NameN-[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
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCCc3cccc(C(C)=O)c3)S(C)(=O)=O)c(C3CC3)cc12.CCOC(=O)C(=O)C=C(O)c1cccc(CCCOCCN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1
InChIInChI=1S/C38H40FNO9S.C34H36FNO6S/c1-4-32(41)36-30-21-29(25-11-12-25)31(22-35(30)49-37(36)26-13-15-28(39)16-14-26)40(50(3,45)46)17-19-47-18-7-9-24-8-6-10-27(20-24)33(42)23-34(43)38(44)48-5-2;1-4-31(38)33-29-20-28(24-10-11-24)30(21-32(29)42-34(33)25-12-14-27(35)15-13-25)36(43(3,39)40)16-18-41-17-6-8-23-7-5-9-26(19-23)22(2)37/h6,8,10,13-16,20-23,25,42H,4-5,7,9,11-12,17-19H2,1-3H3;5,7,9,12-15,19-21,24H,4,6,8,10-11,16-18H2,1-3H3
InChIKeyPNYZXWJQCLQGFL-UHFFFAOYSA-N
XLogP14.48
TPSA234.31 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.53
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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

N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
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
ethyl 4-[3-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]propanoylamino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 147572956
3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 122573180
4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 142799976
4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 154491320
ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 122573138
ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate
CID 158856355
ethyl 4-[3-[[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2,2-dimethyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-methyl-4-oxopentanoyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopentanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate;ethyl 4-[3-[[[1-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-oxopropyl]cyclopropanecarbonyl]amino]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 159269777
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCCc3cccc(C(C)=O)c3)S(C)(=O)=O)c(C3CC3)cc12.CCOC(=O)C(=O)C=C(O)c1cccc(CCCOCCN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)CC)c3cc2C2CC2)S(C)(=O)=O)c1.
What is the InChIKey of 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?
The InChIKey is PNYZXWJQCLQGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FNO9S.C34H36FNO6S/c1-4-32(41)36-30-21-29(25-11-12-25)31(22-35(30)49-37(36)26-13-15-28(39)16-14-26)40(50(3,45)46)17-19-47-18-7-9-24-8-6-10-27(20-24)33(42)23-34(43)38(44)48-5-2;1-4-31(38)33-29-20-28(24-10-11-24)30(21-32(29)42-34(33)25-12-14-27(35)15-13-25)36(43(3,39)40)16-18-41-17-6-8-23-7-5-9-26(19-23)22(2)37/h6,8,10,13-16,20-23,25,42H,4-5,7,9,11-12,17-19H2,1-3H3;5,7,9,12-15,19-21,24H,4,6,8,10-11,16-18H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1311.53 g/mol, XLogP of 14.48, 31 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157485615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).