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

C23H30N2O4S — CID 40957946

IUPAC4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C23H30N2O4S/c1-7-25-19-14-17(10-13-20(19)29-15-23(5,6)21(25)26)24-30(27,28)18-11-8-16(9-12-18)22(2,3)4/h8-14,24H,7,15H2,1-6H3
InChIKeySWTWDMUIYRLUTR-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.56
Rot. Bonds4

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

4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide (PubChem CID 40957946) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
PubChem CID40957946
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C23H30N2O4S/c1-7-25-19-14-17(10-13-20(19)29-15-23(5,6)21(25)26)24-30(27,28)18-11-8-16(9-12-18)22(2,3)4/h8-14,24H,7,15H2,1-6H3
InChIKeySWTWDMUIYRLUTR-UHFFFAOYSA-N
XLogP4.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

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)-4-methoxybenzenesulfonamide
CID 40957987
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)-3,4-dimethylbenzenesulfonamide
CID 40956337
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-8-yl)-4-propylbenzenesulfonamide
CID 40956296
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide
CID 40957945
1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
CID 40958102
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
CID 40958027
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-3-fluorobenzenesulfonamide
CID 40958345
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide
CID 40958389
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 40958310

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide (CID 40957946) is 4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-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)c3ccc(C(C)(C)C)cc3)cc21.
What is the InChIKey of 4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide?
The InChIKey is SWTWDMUIYRLUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-7-25-19-14-17(10-13-20(19)29-15-23(5,6)21(25)26)24-30(27,28)18-11-8-16(9-12-18)22(2,3)4/h8-14,24H,7,15H2,1-6H3.
What are the key properties of 4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide?
4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide has a molecular weight of 430.57 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 40957946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).