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

C25H21FN2O6S — CID 160863065

IUPACN-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C25H21FN2O6S/c1-4-22(29)24-20-13-19(16-6-5-7-18(12-16)28(30)31)21(27(2)35(3,32)33)14-23(20)34-25(24)15-8-10-17(26)11-9-15/h5-14H,4H2,1-3H3
InChIKeyLHWRDRUIEUDIHX-UHFFFAOYSA-N
MW496.52 g/mol
LogP5.80
Rot. Bonds7

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

N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 160863065) has the molecular formula C25H21FN2O6S and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID160863065
Molecular FormulaC25H21FN2O6S
Molecular Weight496.52 g/mol
Exact Mass496.11
IUPAC NameN-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C25H21FN2O6S/c1-4-22(29)24-20-13-19(16-6-5-7-18(12-16)28(30)31)21(27(2)35(3,32)33)14-23(20)34-25(24)15-8-10-17(26)11-9-15/h5-14H,4H2,1-3H3
InChIKeyLHWRDRUIEUDIHX-UHFFFAOYSA-N
XLogP5.80
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[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-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157371645
N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 157274343
3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472548
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
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
[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate
CID 58472776
N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 159933088
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 160863065) is N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc([N+](=O)[O-])c3)cc12.
What is the InChIKey of N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is LHWRDRUIEUDIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O6S/c1-4-22(29)24-20-13-19(16-6-5-7-18(12-16)28(30)31)21(27(2)35(3,32)33)14-23(20)34-25(24)15-8-10-17(26)11-9-15/h5-14H,4H2,1-3H3.
What are the key properties of N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 496.52 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 160863065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).