2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid

C22H25NO6S — CID 15908540

IUPAC2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CNS(=O)(=O)CCCCCc3ccccc3)coc12
InChIInChI=1S/C22H25NO6S/c24-21(25)16-28-20-12-7-11-19-18(15-29-22(19)20)14-23-30(26,27)13-6-2-5-10-17-8-3-1-4-9-17/h1,3-4,7-9,11-12,15,23H,2,5-6,10,13-14,16H2,(H,24,25)
InChIKeyARLGILYBOXMJCY-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.73
Rot. Bonds12

About 2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid

2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 15908540) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID15908540
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CNS(=O)(=O)CCCCCc3ccccc3)coc12
InChIInChI=1S/C22H25NO6S/c24-21(25)16-28-20-12-7-11-19-18(15-29-22(19)20)14-23-30(26,27)13-6-2-5-10-17-8-3-1-4-9-17/h1,3-4,7-9,11-12,15,23H,2,5-6,10,13-14,16H2,(H,24,25)
InChIKeyARLGILYBOXMJCY-UHFFFAOYSA-N
XLogP3.73
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid (CID 15908540) is 2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid is O=C(O)COc1cccc2c(CNS(=O)(=O)CCCCCc3ccccc3)coc12.
What is the InChIKey of 2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is ARLGILYBOXMJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c24-21(25)16-28-20-12-7-11-19-18(15-29-22(19)20)14-23-30(26,27)13-6-2-5-10-17-8-3-1-4-9-17/h1,3-4,7-9,11-12,15,23H,2,5-6,10,13-14,16H2,(H,24,25).
What are the key properties of 2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid?
2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 431.51 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-phenylpentylsulfonylamino)methyl]-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 15908540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).