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

C24H32N2O5S — CID 40958389

IUPACN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)c(OCC)c(C)c3)cc21
InChIInChI=1S/C24H32N2O5S/c1-7-11-26-20-14-18(9-10-21(20)31-15-24(5,6)23(26)27)25-32(28,29)19-12-16(3)22(30-8-2)17(4)13-19/h9-10,12-14,25H,7-8,11,15H2,1-6H3
InChIKeyZHSAYIULQKBCRQ-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.66
Rot. Bonds7

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

N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide (PubChem CID 40958389) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide
PubChem CID40958389
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)c(OCC)c(C)c3)cc21
InChIInChI=1S/C24H32N2O5S/c1-7-11-26-20-14-18(9-10-21(20)31-15-24(5,6)23(26)27)25-32(28,29)19-12-16(3)22(30-8-2)17(4)13-19/h9-10,12-14,25H,7-8,11,15H2,1-6H3
InChIKeyZHSAYIULQKBCRQ-UHFFFAOYSA-N
XLogP4.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide 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)-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 40958050
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40958331
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide
CID 40958372
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 40958310
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-3-fluorobenzenesulfonamide
CID 40958345
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 40957981
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-methoxybenzenesulfonamide
CID 40957987
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956841
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-8-yl)-3-fluoro-4-methoxybenzenesulfonamide
CID 40956879
3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956799

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide (CID 40958389) is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide is CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)c(OCC)c(C)c3)cc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide?
The InChIKey is ZHSAYIULQKBCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-7-11-26-20-14-18(9-10-21(20)31-15-24(5,6)23(26)27)25-32(28,29)19-12-16(3)22(30-8-2)17(4)13-19/h9-10,12-14,25H,7-8,11,15H2,1-6H3.
What are the key properties of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide?
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide has a molecular weight of 460.60 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 40958389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).