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

C20H24N2O5S — CID 40957987

IUPACN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc21
InChIInChI=1S/C20H24N2O5S/c1-5-22-17-12-14(6-11-18(17)27-13-20(2,3)19(22)23)21-28(24,25)16-9-7-15(26-4)8-10-16/h6-12,21H,5,13H2,1-4H3
InChIKeyZXKOINWTPOIAJZ-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.27
Rot. Bonds5

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

N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide (PubChem CID 40957987) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
PubChem CID40957987
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc21
InChIInChI=1S/C20H24N2O5S/c1-5-22-17-12-14(6-11-18(17)27-13-20(2,3)19(22)23)21-28(24,25)16-9-7-15(26-4)8-10-16/h6-12,21H,5,13H2,1-4H3
InChIKeyZXKOINWTPOIAJZ-UHFFFAOYSA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40958331
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957981
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide
CID 40957945
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40958106
4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957946
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 40958050
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40956489
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3,4-dimethylbenzenesulfonamide
CID 40956337
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
CID 40956296
1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378505
1-(4-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
CID 40957929
1-(2,4-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378549

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide (CID 40957987) is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide is CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc21.
What is the InChIKey of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide?
The InChIKey is ZXKOINWTPOIAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-5-22-17-12-14(6-11-18(17)27-13-20(2,3)19(22)23)21-28(24,25)16-9-7-15(26-4)8-10-16/h6-12,21H,5,13H2,1-4H3.
What are the key properties of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide?
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 3.27, 5 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-7-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 40957987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).