2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid

C14H11N3O5S — CID 17374414

IUPAC2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1
InChIInChI=1S/C14H11N3O5S/c18-13(19)8-9-4-6-10(7-5-9)17-23(20,21)12-3-1-2-11-14(12)16-22-15-11/h1-7,17H,8H2,(H,18,19)
InChIKeyDEGBQBCUZCJKHF-UHFFFAOYSA-N
MW333.33 g/mol
LogP1.65
Rot. Bonds5

About 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid

2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid (PubChem CID 17374414) has the molecular formula C14H11N3O5S and a molecular weight of 333.33 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid
PubChem CID17374414
Molecular FormulaC14H11N3O5S
Molecular Weight333.33 g/mol
Exact Mass333.04
IUPAC Name2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1
InChIInChI=1S/C14H11N3O5S/c18-13(19)8-9-4-6-10(7-5-9)17-23(20,21)12-3-1-2-11-14(12)16-22-15-11/h1-7,17H,8H2,(H,18,19)
InChIKeyDEGBQBCUZCJKHF-UHFFFAOYSA-N
XLogP1.65
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid (CID 17374414) is 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid is O=C(O)Cc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1.
What is the InChIKey of 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid?
The InChIKey is DEGBQBCUZCJKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S/c18-13(19)8-9-4-6-10(7-5-9)17-23(20,21)12-3-1-2-11-14(12)16-22-15-11/h1-7,17H,8H2,(H,18,19).
What are the key properties of 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid?
2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid has a molecular weight of 333.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid is sourced from PubChem (CID 17374414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).