N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide

C21H24FN3O5S — CID 40956420

IUPACN-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide
SMILESCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(C)=O)c(F)c3)ccc21
InChIInChI=1S/C21H24FN3O5S/c1-5-25-18-9-6-14(10-19(18)30-12-21(3,4)20(25)27)24-31(28,29)15-7-8-17(16(22)11-15)23-13(2)26/h6-11,24H,5,12H2,1-4H3,(H,23,26)
InChIKeyQFHYRZGRLWDBFX-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.36
Rot. Bonds5

About N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide

N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide (PubChem CID 40956420) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide
PubChem CID40956420
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC NameN-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide
SMILESCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(C)=O)c(F)c3)ccc21
InChIInChI=1S/C21H24FN3O5S/c1-5-25-18-9-6-14(10-19(18)30-12-21(3,4)20(25)27)24-31(28,29)15-7-8-17(16(22)11-15)23-13(2)26/h6-11,24H,5,12H2,1-4H3,(H,23,26)
InChIKeyQFHYRZGRLWDBFX-UHFFFAOYSA-N
XLogP3.36
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide with MolForge

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Related Compounds

N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-2-fluorophenyl]acetamide
CID 40957193
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-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide
CID 40956879
1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956375
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-(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
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377382
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-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide (CID 40956420) is N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide is CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(C)=O)c(F)c3)ccc21.
What is the InChIKey of N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide?
The InChIKey is QFHYRZGRLWDBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-5-25-18-9-6-14(10-19(18)30-12-21(3,4)20(25)27)24-31(28,29)15-7-8-17(16(22)11-15)23-13(2)26/h6-11,24H,5,12H2,1-4H3,(H,23,26).
What are the key properties of N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide?
N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide has a molecular weight of 449.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 40956420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).