3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid

C16H14N2O5S — CID 166386603

IUPAC3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NS(=O)(=O)c2ccc3oncc3c2)cc1
InChIInChI=1S/C16H14N2O5S/c19-16(20)8-3-11-1-4-13(5-2-11)18-24(21,22)14-6-7-15-12(9-14)10-17-23-15/h1-2,4-7,9-10,18H,3,8H2,(H,19,20)
InChIKeyMQNWYDAUGBSXMB-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.65
Rot. Bonds6

About 3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid

3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid (PubChem CID 166386603) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid
PubChem CID166386603
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NS(=O)(=O)c2ccc3oncc3c2)cc1
InChIInChI=1S/C16H14N2O5S/c19-16(20)8-3-11-1-4-13(5-2-11)18-24(21,22)14-6-7-15-12(9-14)10-17-23-15/h1-2,4-7,9-10,18H,3,8H2,(H,19,20)
InChIKeyMQNWYDAUGBSXMB-UHFFFAOYSA-N
XLogP2.65
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
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3-[4-(dibenzofuran-2-ylsulfamoyl)phenyl]propanoic acid
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3-[4-[(4-morpholin-4-ylphenyl)sulfamoyl]phenyl]propanoic acid
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3-[4-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]propanoic acid
CID 7516472
3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid
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3-[4-(sulfamoylamino)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid (CID 166386603) is 3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NS(=O)(=O)c2ccc3oncc3c2)cc1.
What is the InChIKey of 3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid?
The InChIKey is MQNWYDAUGBSXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c19-16(20)8-3-11-1-4-13(5-2-11)18-24(21,22)14-6-7-15-12(9-14)10-17-23-15/h1-2,4-7,9-10,18H,3,8H2,(H,19,20).
What are the key properties of 3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid?
3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid has a molecular weight of 346.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-benzoxazol-5-ylsulfonylamino)phenyl]propanoic acid is sourced from PubChem (CID 166386603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).