2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide

C18H18F2N2O4S — CID 40956101

IUPAC2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
SMILESCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc21
InChIInChI=1S/C18H18F2N2O4S/c1-18(2)10-26-15-9-12(5-6-14(15)22(3)17(18)23)21-27(24,25)16-7-4-11(19)8-13(16)20/h4-9,21H,10H2,1-3H3
InChIKeyPMMHUZHMLZHUKP-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.15
Rot. Bonds3

About 2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide

2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40956101) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40956101
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
SMILESCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc21
InChIInChI=1S/C18H18F2N2O4S/c1-18(2)10-26-15-9-12(5-6-14(15)22(3)17(18)23)21-27(24,25)16-7-4-11(19)8-13(16)20/h4-9,21H,10H2,1-3H3
InChIKeyPMMHUZHMLZHUKP-UHFFFAOYSA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide with MolForge

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Related Compounds

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide
CID 40957361
2-chloro-4-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956168
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide
CID 40958195
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 40957605
5-ethyl-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)thiophene-2-sulfonamide
CID 40956099
1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377298
1-(2-methoxyphenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956221
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 40958528
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-fluoro-4-methoxybenzenesulfonamide
CID 40956879
2,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 78828374
N-[4-[(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)sulfamoyl]-2-fluorophenyl]acetamide
CID 40956420
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-3-fluorobenzenesulfonamide
CID 40958345

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide (CID 40956101) is 2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide is CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc21.
What is the InChIKey of 2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is PMMHUZHMLZHUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c1-18(2)10-26-15-9-12(5-6-14(15)22(3)17(18)23)21-27(24,25)16-7-4-11(19)8-13(16)20/h4-9,21H,10H2,1-3H3.
What are the key properties of 2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 396.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40956101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).