methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate

C23H27NO6S — CID 15463513

IUPACmethyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CNS(=O)(=O)CCc3ccccc3)c(C(C)C)oc12
InChIInChI=1S/C23H27NO6S/c1-16(2)22-19(14-24-31(26,27)13-12-17-8-5-4-6-9-17)18-10-7-11-20(23(18)30-22)29-15-21(25)28-3/h4-11,16,24H,12-15H2,1-3H3
InChIKeyIYWYATWYAYAECA-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.77
Rot. Bonds10

About methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate

methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate (PubChem CID 15463513) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate
PubChem CID15463513
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Namemethyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CNS(=O)(=O)CCc3ccccc3)c(C(C)C)oc12
InChIInChI=1S/C23H27NO6S/c1-16(2)22-19(14-24-31(26,27)13-12-17-8-5-4-6-9-17)18-10-7-11-20(23(18)30-22)29-15-21(25)28-3/h4-11,16,24H,12-15H2,1-3H3
InChIKeyIYWYATWYAYAECA-UHFFFAOYSA-N
XLogP3.77
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide
CID 20708348
2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351708
2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 91562799
2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15908540
methyl 2-[[3-(2-hydroxyethyl)-2-[(E)-prop-1-enyl]-1-benzofuran-7-yl]oxy]acetate
CID 11266259
actinium;[7-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-yl]methylazanide
CID 20708391
2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate
CID 54205343
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 15908545
2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
CID 113415931
methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 20708432
2-[[3-[2-(benzenesulfonamido)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351711
N-(2-hydroxypropyl)-2-phenylethanesulfonamide
CID 43502342

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate (CID 15463513) is methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate is COC(=O)COc1cccc2c(CNS(=O)(=O)CCc3ccccc3)c(C(C)C)oc12.
What is the InChIKey of methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate?
The InChIKey is IYWYATWYAYAECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-16(2)22-19(14-24-31(26,27)13-12-17-8-5-4-6-9-17)18-10-7-11-20(23(18)30-22)29-15-21(25)28-3/h4-11,16,24H,12-15H2,1-3H3.
What are the key properties of methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate?
methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate has a molecular weight of 445.54 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate is sourced from PubChem (CID 15463513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).