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

C21H26N2O4S — CID 40958027

IUPACN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)CCc3ccccc3)cc21
InChIInChI=1S/C21H26N2O4S/c1-4-23-18-14-17(10-11-19(18)27-15-21(2,3)20(23)24)22-28(25,26)13-12-16-8-6-5-7-9-16/h5-11,14,22H,4,12-13,15H2,1-3H3
InChIKeyFFJHYFFZRYNMMY-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.44
Rot. Bonds6

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

N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide (PubChem CID 40958027) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
PubChem CID40958027
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)CCc3ccccc3)cc21
InChIInChI=1S/C21H26N2O4S/c1-4-23-18-14-17(10-11-19(18)27-15-21(2,3)20(23)24)22-28(25,26)13-12-16-8-6-5-7-9-16/h5-11,14,22H,4,12-13,15H2,1-3H3
InChIKeyFFJHYFFZRYNMMY-UHFFFAOYSA-N
XLogP3.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-2-phenylethanesulfonamide?
The IUPAC name of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide (CID 40958027) is N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide is CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)CCc3ccccc3)cc21.
What is the InChIKey of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide?
The InChIKey is FFJHYFFZRYNMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-23-18-14-17(10-11-19(18)27-15-21(2,3)20(23)24)22-28(25,26)13-12-16-8-6-5-7-9-16/h5-11,14,22H,4,12-13,15H2,1-3H3.
What are the key properties of N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide?
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 3.44, 6 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)-2-phenylethanesulfonamide is sourced from PubChem (CID 40958027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).