3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide

C37H38FN3O5S — CID 147671567

IUPAC3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NCCNS(=O)(=O)c4ccc(C)cc4)c3)cc12
InChIInChI=1S/C37H38FN3O5S/c1-5-33(42)35-31-22-30(32(41(6-2)7-3)23-34(31)46-36(35)25-13-15-28(38)16-14-25)26-9-8-10-27(21-26)37(43)39-19-20-40-47(44,45)29-17-11-24(4)12-18-29/h8-18,21-23,40H,5-7,19-20H2,1-4H3,(H,39,43)
InChIKeyGNINPVGWMDRHDJ-UHFFFAOYSA-N
MW655.79 g/mol
LogP7.36
Rot. Bonds13

About 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide

3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide (PubChem CID 147671567) has the molecular formula C37H38FN3O5S and a molecular weight of 655.79 g/mol. Its IUPAC name is 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
PubChem CID147671567
Molecular FormulaC37H38FN3O5S
Molecular Weight655.79 g/mol
Exact Mass655.25
IUPAC Name3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NCCNS(=O)(=O)c4ccc(C)cc4)c3)cc12
InChIInChI=1S/C37H38FN3O5S/c1-5-33(42)35-31-22-30(32(41(6-2)7-3)23-34(31)46-36(35)25-13-15-28(38)16-14-25)26-9-8-10-27(21-26)37(43)39-19-20-40-47(44,45)29-17-11-24(4)12-18-29/h8-18,21-23,40H,5-7,19-20H2,1-4H3,(H,39,43)
InChIKeyGNINPVGWMDRHDJ-UHFFFAOYSA-N
XLogP7.36
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.79
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide 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

3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 149091994
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 157455206
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide
CID 159540495
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
CID 159264814
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one
CID 159614416
cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 157090274
N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 149019144
6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 122499476
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
CID 160862240
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 147718573
N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160863065

Frequently Asked Questions

What is the IUPAC name of 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide?
The IUPAC name of 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide (CID 147671567) is 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide.
What is the SMILES notation for 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide?
The canonical SMILES for 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NCCNS(=O)(=O)c4ccc(C)cc4)c3)cc12.
What is the InChIKey of 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide?
The InChIKey is GNINPVGWMDRHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN3O5S/c1-5-33(42)35-31-22-30(32(41(6-2)7-3)23-34(31)46-36(35)25-13-15-28(38)16-14-25)26-9-8-10-27(21-26)37(43)39-19-20-40-47(44,45)29-17-11-24(4)12-18-29/h8-18,21-23,40H,5-7,19-20H2,1-4H3,(H,39,43).
What are the key properties of 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide?
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide has a molecular weight of 655.79 g/mol, XLogP of 7.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide is sourced from PubChem (CID 147671567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).