N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide

C19H22N2O4S — CID 40957981

IUPACN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C19H22N2O4S/c1-4-21-16-12-14(20-26(23,24)15-8-6-5-7-9-15)10-11-17(16)25-13-19(2,3)18(21)22/h5-12,20H,4,13H2,1-3H3
InChIKeyLWADQSDJKCLIRG-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.26
Rot. Bonds4

About N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide

N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide (PubChem CID 40957981) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
PubChem CID40957981
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C19H22N2O4S/c1-4-21-16-12-14(20-26(23,24)15-8-6-5-7-9-15)10-11-17(16)25-13-19(2,3)18(21)22/h5-12,20H,4,13H2,1-3H3
InChIKeyLWADQSDJKCLIRG-UHFFFAOYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide 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 N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide?
The IUPAC name of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide (CID 40957981) is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide?
The canonical SMILES for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide is CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccccc3)cc21.
What is the InChIKey of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide?
The InChIKey is LWADQSDJKCLIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-4-21-16-12-14(20-26(23,24)15-8-6-5-7-9-15)10-11-17(16)25-13-19(2,3)18(21)22/h5-12,20H,4,13H2,1-3H3.
What are the key properties of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide?
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide has a molecular weight of 374.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 40957981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).