methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate

C22H23NO6S — CID 90578753

IUPACmethyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C22H23NO6S/c1-22(2)15-17-7-6-8-19(20(17)29-22)28-14-5-4-13-23-30(25,26)18-11-9-16(10-12-18)21(24)27-3/h6-12,23H,13-15H2,1-3H3
InChIKeyFBFUHSMNHIXFHB-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.55
Rot. Bonds6

About methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate

methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate (PubChem CID 90578753) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate
PubChem CID90578753
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Namemethyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C22H23NO6S/c1-22(2)15-17-7-6-8-19(20(17)29-22)28-14-5-4-13-23-30(25,26)18-11-9-16(10-12-18)21(24)27-3/h6-12,23H,13-15H2,1-3H3
InChIKeyFBFUHSMNHIXFHB-UHFFFAOYSA-N
XLogP2.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-4-ethylbenzenesulfonamide
CID 90578743
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90578727
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]-5-fluoro-2-methoxybenzenesulfonamide
CID 90578714
methyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoate
CID 24818301
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-morpholin-4-ylsulfonylbenzamide
CID 90578543
methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
CID 90579979
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-oxo-4-phenylbutanamide
CID 90578370
5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide
CID 90578545
methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
CID 90577962
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(4-methoxyphenyl)acetamide
CID 90578526

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate (CID 90578753) is methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)cc1.
What is the InChIKey of methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate?
The InChIKey is FBFUHSMNHIXFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-22(2)15-17-7-6-8-19(20(17)29-22)28-14-5-4-13-23-30(25,26)18-11-9-16(10-12-18)21(24)27-3/h6-12,23H,13-15H2,1-3H3.
What are the key properties of methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate?
methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate has a molecular weight of 429.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate is sourced from PubChem (CID 90578753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).