N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide

C13H18N2O4S — CID 40957304

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2
InChIInChI=1S/C13H18N2O4S/c1-4-20(17,18)15-9-5-6-10-11(7-9)19-8-13(2,3)12(16)14-10/h5-7,15H,4,8H2,1-3H3,(H,14,16)
InChIKeyKDSFQACPUFTVOR-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.81
Rot. Bonds3

About N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide (PubChem CID 40957304) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
PubChem CID40957304
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2
InChIInChI=1S/C13H18N2O4S/c1-4-20(17,18)15-9-5-6-10-11(7-9)19-8-13(2,3)12(16)14-10/h5-7,15H,4,8H2,1-3H3,(H,14,16)
InChIKeyKDSFQACPUFTVOR-UHFFFAOYSA-N
XLogP1.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide (CID 40957304) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide is CCS(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide?
The InChIKey is KDSFQACPUFTVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-4-20(17,18)15-9-5-6-10-11(7-9)19-8-13(2,3)12(16)14-10/h5-7,15H,4,8H2,1-3H3,(H,14,16).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide has a molecular weight of 298.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide is sourced from PubChem (CID 40957304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).