4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid

C12H12N2O5S — CID 3238195

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N2O5S/c1-7-11(8(2)19-13-7)20(17,18)14-10-5-3-9(4-6-10)12(15)16/h3-6,14H,1-2H3,(H,15,16)
InChIKeyXKEMWOCMSVNKCZ-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.79
Rot. Bonds4

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid

4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 3238195) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid
PubChem CID3238195
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N2O5S/c1-7-11(8(2)19-13-7)20(17,18)14-10-5-3-9(4-6-10)12(15)16/h3-6,14H,1-2H3,(H,15,16)
InChIKeyXKEMWOCMSVNKCZ-UHFFFAOYSA-N
XLogP1.79
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid (CID 3238195) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid is Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is XKEMWOCMSVNKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-7-11(8(2)19-13-7)20(17,18)14-10-5-3-9(4-6-10)12(15)16/h3-6,14H,1-2H3,(H,15,16).
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 3238195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).