2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid

C15H12N2O7S — CID 108783001

IUPAC2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIInChI=1S/C15H12N2O7S/c18-12-4-1-8(6-14(19)20)5-11(12)17-25(22,23)9-2-3-10-13(7-9)24-15(21)16-10/h1-5,7,17-18H,6H2,(H,16,21)(H,19,20)
InChIKeyAZWUPMKUVRBNAO-UHFFFAOYSA-N
MW364.34 g/mol
LogP1.25
Rot. Bonds5

About 2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid

2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid (PubChem CID 108783001) has the molecular formula C15H12N2O7S and a molecular weight of 364.34 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid
PubChem CID108783001
Molecular FormulaC15H12N2O7S
Molecular Weight364.34 g/mol
Exact Mass364.04
IUPAC Name2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIInChI=1S/C15H12N2O7S/c18-12-4-1-8(6-14(19)20)5-11(12)17-25(22,23)9-2-3-10-13(7-9)24-15(21)16-10/h1-5,7,17-18H,6H2,(H,16,21)(H,19,20)
InChIKeyAZWUPMKUVRBNAO-UHFFFAOYSA-N
XLogP1.25
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]methyl]phenyl]acetic acid
CID 167864480
6-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]hexanoic acid
CID 7573837
N-(5-chloro-2-fluorophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110778576
ethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
CID 94109831
N-(4-aminophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82104270
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-N-prop-2-enylbenzamide
CID 46680428
N-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzamide
CID 134055659
N-[2-(1-chloro-2,2,2-trifluoroethyl)sulfanylphenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 42942032
N-(3-fluorophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 24686498
3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid
CID 45328014
N-(5-tert-butyl-2-methoxyphenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 39919060
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]hexanoic acid
CID 82155470

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid (CID 108783001) is 2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid is O=C(O)Cc1ccc(O)c(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1.
What is the InChIKey of 2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid?
The InChIKey is AZWUPMKUVRBNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7S/c18-12-4-1-8(6-14(19)20)5-11(12)17-25(22,23)9-2-3-10-13(7-9)24-15(21)16-10/h1-5,7,17-18H,6H2,(H,16,21)(H,19,20).
What are the key properties of 2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid?
2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid has a molecular weight of 364.34 g/mol, XLogP of 1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]acetic acid is sourced from PubChem (CID 108783001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).