N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide

C21H26N2O5S — CID 40956489

IUPACN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccc(OC)cc3)ccc21
InChIInChI=1S/C21H26N2O5S/c1-5-23-18-11-8-16(12-19(18)28-14-21(2,3)20(23)24)22-29(25,26)13-15-6-9-17(27-4)10-7-15/h6-12,22H,5,13-14H2,1-4H3
InChIKeyWDTBDIKUHVHMHN-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.41
Rot. Bonds6

About N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide

N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide (PubChem CID 40956489) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
PubChem CID40956489
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccc(OC)cc3)ccc21
InChIInChI=1S/C21H26N2O5S/c1-5-23-18-11-8-16(12-19(18)28-14-21(2,3)20(23)24)22-29(25,26)13-15-6-9-17(27-4)10-7-15/h6-12,22H,5,13-14H2,1-4H3
InChIKeyWDTBDIKUHVHMHN-UHFFFAOYSA-N
XLogP3.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide 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-8-yl)-1-(4-methoxyphenyl)methanesulfonamide?
The IUPAC name of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide (CID 40956489) is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide?
The canonical SMILES for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide is CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccc(OC)cc3)ccc21.
What is the InChIKey of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide?
The InChIKey is WDTBDIKUHVHMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-23-18-11-8-16(12-19(18)28-14-21(2,3)20(23)24)22-29(25,26)13-15-6-9-17(27-4)10-7-15/h6-12,22H,5,13-14H2,1-4H3.
What are the key properties of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide?
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide is sourced from PubChem (CID 40956489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).