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

C22H28N2O5S — CID 40958050

IUPACN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)c(OC)c(C)c3)cc21
InChIInChI=1S/C22H28N2O5S/c1-7-24-18-12-16(8-9-19(18)29-13-22(4,5)21(24)25)23-30(26,27)17-10-14(2)20(28-6)15(3)11-17/h8-12,23H,7,13H2,1-6H3
InChIKeyCZVWGGNWGFCBDP-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.88
Rot. Bonds5

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

N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide (PubChem CID 40958050) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide
PubChem CID40958050
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)c(OC)c(C)c3)cc21
InChIInChI=1S/C22H28N2O5S/c1-7-24-18-12-16(8-9-19(18)29-13-22(4,5)21(24)25)23-30(26,27)17-10-14(2)20(28-6)15(3)11-17/h8-12,23H,7,13H2,1-6H3
InChIKeyCZVWGGNWGFCBDP-UHFFFAOYSA-N
XLogP3.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide (CID 40958050) is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide is CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)c(OC)c(C)c3)cc21.
What is the InChIKey of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide?
The InChIKey is CZVWGGNWGFCBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-7-24-18-12-16(8-9-19(18)29-13-22(4,5)21(24)25)23-30(26,27)17-10-14(2)20(28-6)15(3)11-17/h8-12,23H,7,13H2,1-6H3.
What are the key properties of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide?
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide has a molecular weight of 432.54 g/mol, XLogP of 3.88, 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-methoxy-3,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 40958050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).