N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine

C55H55F2I3N4O10S2 — CID 158638078

IUPACN-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine
SMILESCC(C)CCON=O.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(I)c3)cc12.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(N)c3)cc12.II
InChIInChI=1S/C25H21FINO4S.C25H23FN2O4S.C5H11NO2.I2/c2*1-4-22(29)24-20-13-19(16-6-5-7-18(27)12-16)21(28(2)33(3,30)31)14-23(20)32-25(24)15-8-10-17(26)11-9-15;1-5(2)3-4-8-6-7;1-2/h5-14H,4H2,1-3H3;5-14H,4,27H2,1-3H3;5H,3-4H2,1-2H3;
InChIKeyIAAGBMQCEGUSBZ-UHFFFAOYSA-N
MW1414.90 g/mol
LogP15.48
Rot. Bonds16

About N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine

N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine (PubChem CID 158638078) has the molecular formula C55H55F2I3N4O10S2 and a molecular weight of 1414.90 g/mol. Its IUPAC name is N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine.

Molecular Properties

Compound NameN-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine
PubChem CID158638078
Molecular FormulaC55H55F2I3N4O10S2
Molecular Weight1414.90 g/mol
Exact Mass1414.05
IUPAC NameN-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine
SMILESCC(C)CCON=O.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(I)c3)cc12.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(N)c3)cc12.II
InChIInChI=1S/C25H21FINO4S.C25H23FN2O4S.C5H11NO2.I2/c2*1-4-22(29)24-20-13-19(16-6-5-7-18(27)12-16)21(28(2)33(3,30)31)14-23(20)32-25(24)15-8-10-17(26)11-9-15;1-5(2)3-4-8-6-7;1-2/h5-14H,4H2,1-3H3;5-14H,4,27H2,1-3H3;5H,3-4H2,1-2H3;
InChIKeyIAAGBMQCEGUSBZ-UHFFFAOYSA-N
XLogP15.48
TPSA199.86 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.90
LogP ≤ 515.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine 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-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829
N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160863065
N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157371645
N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160593191
N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
CID 160862240
N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 161381121
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
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
N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 159071567
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
2-(4-fluorophenyl)-N-methyl-6-[3-methylbutyl(methylsulfonyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378190

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine?
The IUPAC name of N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine (CID 158638078) is N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine.
What is the SMILES notation for N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine?
The canonical SMILES for N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine is CC(C)CCON=O.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(I)c3)cc12.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(N)c3)cc12.II.
What is the InChIKey of N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine?
The InChIKey is IAAGBMQCEGUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FINO4S.C25H23FN2O4S.C5H11NO2.I2/c2*1-4-22(29)24-20-13-19(16-6-5-7-18(27)12-16)21(28(2)33(3,30)31)14-23(20)32-25(24)15-8-10-17(26)11-9-15;1-5(2)3-4-8-6-7;1-2/h5-14H,4H2,1-3H3;5-14H,4,27H2,1-3H3;5H,3-4H2,1-2H3;.
What are the key properties of N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine?
N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine has a molecular weight of 1414.90 g/mol, XLogP of 15.48, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminophenyl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-5-(3-iodophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;3-methylbutyl nitrite;molecular iodine is sourced from PubChem (CID 158638078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).