2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate

C27H32N2O12S2 — CID 91562799

IUPAC2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CNS(C)(=O)=O)c(C)oc12.Cc1oc2c(OCC(=O)O)cccc2c1CNS(C)(=O)=O
InChIInChI=1S/C14H17NO6S.C13H15NO6S/c1-9-11(7-15-22(3,17)18)10-5-4-6-12(14(10)21-9)20-8-13(16)19-2;1-8-10(6-14-21(2,17)18)9-4-3-5-11(13(9)20-8)19-7-12(15)16/h4-6,15H,7-8H2,1-3H3;3-5,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyJGODKRNZUMBFTR-UHFFFAOYSA-N
MW640.69 g/mol
LogP2.60
Rot. Bonds12

About 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate

2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate (PubChem CID 91562799) has the molecular formula C27H32N2O12S2 and a molecular weight of 640.69 g/mol. Its IUPAC name is 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate.

Molecular Properties

Compound Name2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
PubChem CID91562799
Molecular FormulaC27H32N2O12S2
Molecular Weight640.69 g/mol
Exact Mass640.14
IUPAC Name2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CNS(C)(=O)=O)c(C)oc12.Cc1oc2c(OCC(=O)O)cccc2c1CNS(C)(=O)=O
InChIInChI=1S/C14H17NO6S.C13H15NO6S/c1-9-11(7-15-22(3,17)18)10-5-4-6-12(14(10)21-9)20-8-13(16)19-2;1-8-10(6-14-21(2,17)18)9-4-3-5-11(13(9)20-8)19-7-12(15)16/h4-6,15H,7-8H2,1-3H3;3-5,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyJGODKRNZUMBFTR-UHFFFAOYSA-N
XLogP2.60
TPSA200.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate with MolForge

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Related Compounds

2-[[3-(acetamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351746
actinium;[7-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-yl]methylazanide
CID 20708391
2-[[3-[2-(benzenesulfonamido)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351711
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 15908545
methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 20708432
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
methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate
CID 15463513
3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 91305588
methyl 2-[[3-(2-hydroxyethyl)-2-[(E)-prop-1-enyl]-1-benzofuran-7-yl]oxy]acetate
CID 11266259
methyl 2-(2-methyl-7-phosphanyloxy-1-benzofuran-3-yl)acetate
CID 20708429
2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351708
actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide
CID 20708348

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The IUPAC name of 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) is 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate.
What is the SMILES notation for 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The canonical SMILES for 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate is COC(=O)COc1cccc2c(CNS(C)(=O)=O)c(C)oc12.Cc1oc2c(OCC(=O)O)cccc2c1CNS(C)(=O)=O.
What is the InChIKey of 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The InChIKey is JGODKRNZUMBFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S.C13H15NO6S/c1-9-11(7-15-22(3,17)18)10-5-4-6-12(14(10)21-9)20-8-13(16)19-2;1-8-10(6-14-21(2,17)18)9-4-3-5-11(13(9)20-8)19-7-12(15)16/h4-6,15H,7-8H2,1-3H3;3-5,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate has a molecular weight of 640.69 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate is sourced from PubChem (CID 91562799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).