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

C21H22FNO5S — CID 90578714

IUPACN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC#CCOc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C21H22FNO5S/c1-21(2)14-15-7-6-8-18(20(15)28-21)27-12-5-4-11-23-29(24,25)19-13-16(22)9-10-17(19)26-3/h6-10,13,23H,11-12,14H2,1-3H3
InChIKeyBJKAQFMVZYSANH-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.91
Rot. Bonds6

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

N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide (PubChem CID 90578714) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
PubChem CID90578714
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC NameN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC#CCOc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C21H22FNO5S/c1-21(2)14-15-7-6-8-18(20(15)28-21)27-12-5-4-11-23-29(24,25)19-13-16(22)9-10-17(19)26-3/h6-10,13,23H,11-12,14H2,1-3H3
InChIKeyBJKAQFMVZYSANH-UHFFFAOYSA-N
XLogP2.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide
CID 90578758
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]propane-2-sulfonamide
CID 90578736
methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate
CID 90578753
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90578727
5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide
CID 90578313
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]urea
CID 90578664
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 71803186
5-fluoro-2-methoxy-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]benzenesulfonamide
CID 90579532
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(4-methoxyphenyl)acetamide
CID 90578526
5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide
CID 90578545
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea
CID 90578657

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide (CID 90578714) is N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)NCC#CCOc1cccc2c1OC(C)(C)C2.
What is the InChIKey of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide?
The InChIKey is BJKAQFMVZYSANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-21(2)14-15-7-6-8-18(20(15)28-21)27-12-5-4-11-23-29(24,25)19-13-16(22)9-10-17(19)26-3/h6-10,13,23H,11-12,14H2,1-3H3.
What are the key properties of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide?
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide has a molecular weight of 419.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 90578714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).