3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid

C11H11NO6S — CID 146018163

IUPAC3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C11H11NO6S/c13-10-6-18-9-5-7(1-2-8(9)12-10)19(16,17)4-3-11(14)15/h1-2,5H,3-4,6H2,(H,12,13)(H,14,15)
InChIKeyZXKABUWEJGIANS-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.27
Rot. Bonds4

About 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid

3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid (PubChem CID 146018163) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
PubChem CID146018163
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Name3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C11H11NO6S/c13-10-6-18-9-5-7(1-2-8(9)12-10)19(16,17)4-3-11(14)15/h1-2,5H,3-4,6H2,(H,12,13)(H,14,15)
InChIKeyZXKABUWEJGIANS-UHFFFAOYSA-N
XLogP0.27
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 126459857
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 126458836
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
N-(2-ethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458893
N-(2-methylcyclohexyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457750
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457865
N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458764
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551363
N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
CID 22551367
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551325

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid?
The IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid (CID 146018163) is 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid?
The canonical SMILES for 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid is O=C(O)CCS(=O)(=O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid?
The InChIKey is ZXKABUWEJGIANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6S/c13-10-6-18-9-5-7(1-2-8(9)12-10)19(16,17)4-3-11(14)15/h1-2,5H,3-4,6H2,(H,12,13)(H,14,15).
What are the key properties of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid?
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid has a molecular weight of 285.28 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 146018163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).