3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid

C15H12N2O6S — CID 18230441

IUPAC3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
SMILESO=C1COc2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2N1
InChIInChI=1S/C15H12N2O6S/c18-14-8-23-13-5-4-11(7-12(13)16-14)24(21,22)17-10-3-1-2-9(6-10)15(19)20/h1-7,17H,8H2,(H,16,18)(H,19,20)
InChIKeyCMZNGUVUGDMYPB-UHFFFAOYSA-N
MW348.34 g/mol
LogP1.52
Rot. Bonds4

About 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid

3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid (PubChem CID 18230441) has the molecular formula C15H12N2O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
PubChem CID18230441
Molecular FormulaC15H12N2O6S
Molecular Weight348.34 g/mol
Exact Mass348.04
IUPAC Name3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
SMILESO=C1COc2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2N1
InChIInChI=1S/C15H12N2O6S/c18-14-8-23-13-5-4-11(7-12(13)16-14)24(21,22)17-10-3-1-2-9(6-10)15(19)20/h1-7,17H,8H2,(H,16,18)(H,19,20)
InChIKeyCMZNGUVUGDMYPB-UHFFFAOYSA-N
XLogP1.52
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548261
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 51335151
N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615772
N-(3,4-dichlorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 31699666
3-oxo-N-(2-oxo-1,3-dihydroindol-5-yl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962935
1-methyl-3-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]urea
CID 46518720
3-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-4H-1,4-benzoxazine-6-sulfonamide
CID 31703497
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 39833657
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16621011
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 55349644
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2642346
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16620678

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid (CID 18230441) is 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid is O=C1COc2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2N1.
What is the InChIKey of 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid?
The InChIKey is CMZNGUVUGDMYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6S/c18-14-8-23-13-5-4-11(7-12(13)16-14)24(21,22)17-10-3-1-2-9(6-10)15(19)20/h1-7,17H,8H2,(H,16,18)(H,19,20).
What are the key properties of 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid?
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid has a molecular weight of 348.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 18230441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).