2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid

C23H18N2O6S — CID 11419551

IUPAC2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C23H18N2O6S/c26-22(27)14-24-32(29,30)19-11-7-16(8-12-19)15-5-9-18(10-6-15)25-23(28)21-13-17-3-1-2-4-20(17)31-21/h1-13,24H,14H2,(H,25,28)(H,26,27)
InChIKeyPXPWUAKZNLIXJV-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.71
Rot. Bonds7

About 2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid

2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid (PubChem CID 11419551) has the molecular formula C23H18N2O6S and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid
PubChem CID11419551
Molecular FormulaC23H18N2O6S
Molecular Weight450.47 g/mol
Exact Mass450.09
IUPAC Name2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C23H18N2O6S/c26-22(27)14-24-32(29,30)19-11-7-16(8-12-19)15-5-9-18(10-6-15)25-23(28)21-13-17-3-1-2-4-20(17)31-21/h1-13,24H,14H2,(H,25,28)(H,26,27)
InChIKeyPXPWUAKZNLIXJV-UHFFFAOYSA-N
XLogP3.71
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid (CID 11419551) is 2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid?
The InChIKey is PXPWUAKZNLIXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6S/c26-22(27)14-24-32(29,30)19-11-7-16(8-12-19)15-5-9-18(10-6-15)25-23(28)21-13-17-3-1-2-4-20(17)31-21/h1-13,24H,14H2,(H,25,28)(H,26,27).
What are the key properties of 2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid?
2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 450.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 11419551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).