2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid

C19H17NO7S — CID 3064772

IUPAC2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid
SMILESCC(=O)c1cc2c(S(=O)(=O)NCC(=O)O)ccc(OCc3ccccc3)c2o1
InChIInChI=1S/C19H17NO7S/c1-12(21)16-9-14-17(28(24,25)20-10-18(22)23)8-7-15(19(14)27-16)26-11-13-5-3-2-4-6-13/h2-9,20H,10-11H2,1H3,(H,22,23)
InChIKeyMYSRCZRCXZKCCL-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.58
Rot. Bonds8

About 2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid

2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid (PubChem CID 3064772) has the molecular formula C19H17NO7S and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid
PubChem CID3064772
Molecular FormulaC19H17NO7S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid
SMILESCC(=O)c1cc2c(S(=O)(=O)NCC(=O)O)ccc(OCc3ccccc3)c2o1
InChIInChI=1S/C19H17NO7S/c1-12(21)16-9-14-17(28(24,25)20-10-18(22)23)8-7-15(19(14)27-16)26-11-13-5-3-2-4-6-13/h2-9,20H,10-11H2,1H3,(H,22,23)
InChIKeyMYSRCZRCXZKCCL-UHFFFAOYSA-N
XLogP2.58
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid (CID 3064772) is 2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid is CC(=O)c1cc2c(S(=O)(=O)NCC(=O)O)ccc(OCc3ccccc3)c2o1.
What is the InChIKey of 2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid?
The InChIKey is MYSRCZRCXZKCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7S/c1-12(21)16-9-14-17(28(24,25)20-10-18(22)23)8-7-15(19(14)27-16)26-11-13-5-3-2-4-6-13/h2-9,20H,10-11H2,1H3,(H,22,23).
What are the key properties of 2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid?
2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid has a molecular weight of 403.41 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 3064772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).