2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid

C13H15NO5S — CID 103313634

IUPAC2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C1CCc2ccccc2NC1=O
InChIInChI=1S/C13H15NO5S/c1-8(13(16)17)20(18,19)11-7-6-9-4-2-3-5-10(9)14-12(11)15/h2-5,8,11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyUNDNDUPLEHDAOV-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.83
Rot. Bonds3

About 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid

2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid (PubChem CID 103313634) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid
PubChem CID103313634
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C1CCc2ccccc2NC1=O
InChIInChI=1S/C13H15NO5S/c1-8(13(16)17)20(18,19)11-7-6-9-4-2-3-5-10(9)14-12(11)15/h2-5,8,11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyUNDNDUPLEHDAOV-UHFFFAOYSA-N
XLogP0.83
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid?
The IUPAC name of 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid (CID 103313634) is 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid?
The canonical SMILES for 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid is CC(C(=O)O)S(=O)(=O)C1CCc2ccccc2NC1=O.
What is the InChIKey of 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid?
The InChIKey is UNDNDUPLEHDAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-8(13(16)17)20(18,19)11-7-6-9-4-2-3-5-10(9)14-12(11)15/h2-5,8,11H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid?
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid has a molecular weight of 297.33 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 103313634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).