N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C27H26FNO4S — CID 160593191

IUPACN-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(C)c(F)c3)cc12
InChIInChI=1S/C27H26FNO4S/c1-6-24(30)26-21-14-20(19-12-9-17(3)22(28)13-19)23(29(4)34(5,31)32)15-25(21)33-27(26)18-10-7-16(2)8-11-18/h7-15H,6H2,1-5H3
InChIKeyDQWMUBBTXQXWGS-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.51
Rot. Bonds6

About N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 160593191) has the molecular formula C27H26FNO4S and a molecular weight of 479.57 g/mol. Its IUPAC name is N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID160593191
Molecular FormulaC27H26FNO4S
Molecular Weight479.57 g/mol
Exact Mass479.16
IUPAC NameN-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(C)c(F)c3)cc12
InChIInChI=1S/C27H26FNO4S/c1-6-24(30)26-21-14-20(19-12-9-17(3)22(28)13-19)23(29(4)34(5,31)32)15-25(21)33-27(26)18-10-7-16(2)8-11-18/h7-15H,6H2,1-5H3
InChIKeyDQWMUBBTXQXWGS-UHFFFAOYSA-N
XLogP6.51
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 161381121
N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
CID 160862240
N-methoxy-6-[methyl(methylsulfonyl)amino]-2,5-bis(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 159507195
N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 159071567
N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 161177168
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105
N-[5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;2-chloro-6H-benzimidazolo[1,2-c][1,3]benzoxazine;methane
CID 159324286
N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 157274343
N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157371645
2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 160593191) is N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(C)c(F)c3)cc12.
What is the InChIKey of N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is DQWMUBBTXQXWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4S/c1-6-24(30)26-21-14-20(19-12-9-17(3)22(28)13-19)23(29(4)34(5,31)32)15-25(21)33-27(26)18-10-7-16(2)8-11-18/h7-15H,6H2,1-5H3.
What are the key properties of N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 479.57 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 160593191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).