4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid

C13H17NO5S — CID 61219341

IUPAC4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C13H17NO5S/c15-13(16)6-3-9-20(17,18)14-7-8-19-12-5-2-1-4-11(12)10-14/h1-2,4-5H,3,6-10H2,(H,15,16)
InChIKeyKDJMVPNXTKTNDF-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.08
Rot. Bonds5

About 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid (PubChem CID 61219341) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid.

Molecular Properties

Compound Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid
PubChem CID61219341
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C13H17NO5S/c15-13(16)6-3-9-20(17,18)14-7-8-19-12-5-2-1-4-11(12)10-14/h1-2,4-5H,3,6-10H2,(H,15,16)
InChIKeyKDJMVPNXTKTNDF-UHFFFAOYSA-N
XLogP1.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid?
The IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid (CID 61219341) is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid.
What is the SMILES notation for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid?
The canonical SMILES for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid is O=C(O)CCCS(=O)(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid?
The InChIKey is KDJMVPNXTKTNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-13(16)6-3-9-20(17,18)14-7-8-19-12-5-2-1-4-11(12)10-14/h1-2,4-5H,3,6-10H2,(H,15,16).
What are the key properties of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid?
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid is sourced from PubChem (CID 61219341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).