1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide

C21H21F2NO4S — CID 90578758

IUPAC1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide
SMILESCC1(C)Cc2cccc(OCC#CCNS(=O)(=O)Cc3cc(F)ccc3F)c2O1
InChIInChI=1S/C21H21F2NO4S/c1-21(2)13-15-6-5-7-19(20(15)28-21)27-11-4-3-10-24-29(25,26)14-16-12-17(22)8-9-18(16)23/h5-9,12,24H,10-11,13-14H2,1-2H3
InChIKeyLGQBJXLQKOCQIM-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.18
Rot. Bonds6

About 1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide

1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide (PubChem CID 90578758) has the molecular formula C21H21F2NO4S and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide
PubChem CID90578758
Molecular FormulaC21H21F2NO4S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide
SMILESCC1(C)Cc2cccc(OCC#CCNS(=O)(=O)Cc3cc(F)ccc3F)c2O1
InChIInChI=1S/C21H21F2NO4S/c1-21(2)13-15-6-5-7-19(20(15)28-21)27-11-4-3-10-24-29(25,26)14-16-12-17(22)8-9-18(16)23/h5-9,12,24H,10-11,13-14H2,1-2H3
InChIKeyLGQBJXLQKOCQIM-UHFFFAOYSA-N
XLogP3.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 90578714
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propane-2-sulfonamide
CID 90578736
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide
CID 90578743
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90578727
2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide
CID 90580670
2-(4-chlorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]acetamide
CID 90578530
methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate
CID 90578753
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 34161635
N-[4-(2-fluorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90574709
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea
CID 90578657
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea
CID 90578666
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]urea
CID 90578664

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide?
The IUPAC name of 1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide (CID 90578758) is 1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide.
What is the SMILES notation for 1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide?
The canonical SMILES for 1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide is CC1(C)Cc2cccc(OCC#CCNS(=O)(=O)Cc3cc(F)ccc3F)c2O1.
What is the InChIKey of 1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide?
The InChIKey is LGQBJXLQKOCQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4S/c1-21(2)13-15-6-5-7-19(20(15)28-21)27-11-4-3-10-24-29(25,26)14-16-12-17(22)8-9-18(16)23/h5-9,12,24H,10-11,13-14H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide?
1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide has a molecular weight of 421.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide is sourced from PubChem (CID 90578758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).