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

C12H13BN2O7S — CID 46890070

IUPAC4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1cc(B(O)O)ccc1C(=O)O
InChIInChI=1S/C12H13BN2O7S/c1-6-11(7(2)22-14-6)23(20,21)15-10-5-8(13(18)19)3-4-9(10)12(16)17/h3-5,15,18-19H,1-2H3,(H,16,17)
InChIKeyNTLBNCULWVTDQY-UHFFFAOYSA-N
MW340.12 g/mol
LogP-0.53
Rot. Bonds5

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

4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 46890070) has the molecular formula C12H13BN2O7S and a molecular weight of 340.12 g/mol. Its IUPAC name is 4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid
PubChem CID46890070
Molecular FormulaC12H13BN2O7S
Molecular Weight340.12 g/mol
Exact Mass340.05
IUPAC Name4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1cc(B(O)O)ccc1C(=O)O
InChIInChI=1S/C12H13BN2O7S/c1-6-11(7(2)22-14-6)23(20,21)15-10-5-8(13(18)19)3-4-9(10)12(16)17/h3-5,15,18-19H,1-2H3,(H,16,17)
InChIKeyNTLBNCULWVTDQY-UHFFFAOYSA-N
XLogP-0.53
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid (CID 46890070) is 4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid is Cc1noc(C)c1S(=O)(=O)Nc1cc(B(O)O)ccc1C(=O)O.
What is the InChIKey of 4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is NTLBNCULWVTDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BN2O7S/c1-6-11(7(2)22-14-6)23(20,21)15-10-5-8(13(18)19)3-4-9(10)12(16)17/h3-5,15,18-19H,1-2H3,(H,16,17).
What are the key properties of 4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid has a molecular weight of 340.12 g/mol, XLogP of -0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-borono-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46890070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).