N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide

C21H25FN2O5S — CID 40956879

IUPACN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21
InChIInChI=1S/C21H25FN2O5S/c1-5-10-24-17-8-6-14(11-19(17)29-13-21(2,3)20(24)25)23-30(26,27)15-7-9-18(28-4)16(22)12-15/h6-9,11-12,23H,5,10,13H2,1-4H3
InChIKeyUXJDASBYBNOCLA-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.80
Rot. Bonds6

About N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide

N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 40956879) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID40956879
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21
InChIInChI=1S/C21H25FN2O5S/c1-5-10-24-17-8-6-14(11-19(17)29-13-21(2,3)20(24)25)23-30(26,27)15-7-9-18(28-4)16(22)12-15/h6-9,11-12,23H,5,10,13H2,1-4H3
InChIKeyUXJDASBYBNOCLA-UHFFFAOYSA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956841
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-sulfonamide
CID 40956834
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40958331
3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956799
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-3-fluorobenzenesulfonamide
CID 40958345
N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide
CID 40956420
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
N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-2-fluorophenyl]acetamide
CID 40957193
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 40957581
5-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-methoxybenzamide
CID 40886841
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-4-ethoxy-3,5-dimethylbenzenesulfonamide
CID 40958389

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide (CID 40956879) is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide is CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is UXJDASBYBNOCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-5-10-24-17-8-6-14(11-19(17)29-13-21(2,3)20(24)25)23-30(26,27)15-7-9-18(28-4)16(22)12-15/h6-9,11-12,23H,5,10,13H2,1-4H3.
What are the key properties of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide?
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 436.51 g/mol, XLogP of 3.80, 6 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-8-yl)-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 40956879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).