3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid

C11H11NO6S — CID 25219619

IUPAC3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H11NO6S/c13-10-6-18-9-2-1-7(5-8(9)12-10)19(16,17)4-3-11(14)15/h1-2,5H,3-4,6H2,(H,12,13)(H,14,15)
InChIKeySQBZLBMSIJFDRI-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.27
Rot. Bonds4

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

3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid (PubChem CID 25219619) 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-6-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
PubChem CID25219619
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Name3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H11NO6S/c13-10-6-18-9-2-1-7(5-8(9)12-10)19(16,17)4-3-11(14)15/h1-2,5H,3-4,6H2,(H,12,13)(H,14,15)
InChIKeySQBZLBMSIJFDRI-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-7-yl)sulfonyl]propanoic acid
CID 146018163
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551363
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551325
N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
CID 22551367
N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551362
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551370
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551409
6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile
CID 116853722
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551389

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid?
The IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid (CID 25219619) is 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid?
The canonical SMILES for 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid is O=C(O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid?
The InChIKey is SQBZLBMSIJFDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6S/c13-10-6-18-9-2-1-7(5-8(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-6-yl)sulfonyl]propanoic acid?
3-[(3-oxo-4H-1,4-benzoxazin-6-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-6-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 25219619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).