N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide

C17H17FN2O4S — CID 40957298

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide
SMILESCC1(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2NC1=O
InChIInChI=1S/C17H17FN2O4S/c1-17(2)10-24-15-9-12(5-8-14(15)19-16(17)21)20-25(22,23)13-6-3-11(18)4-7-13/h3-9,20H,10H2,1-2H3,(H,19,21)
InChIKeyQLKVTOLOUBATLW-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.98
Rot. Bonds3

About N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide (PubChem CID 40957298) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide
PubChem CID40957298
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide
SMILESCC1(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2NC1=O
InChIInChI=1S/C17H17FN2O4S/c1-17(2)10-24-15-9-12(5-8-14(15)19-16(17)21)20-25(22,23)13-6-3-11(18)4-7-13/h3-9,20H,10H2,1-2H3,(H,19,21)
InChIKeyQLKVTOLOUBATLW-UHFFFAOYSA-N
XLogP2.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide (CID 40957298) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide is CC1(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2NC1=O.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide?
The InChIKey is QLKVTOLOUBATLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c1-17(2)10-24-15-9-12(5-8-14(15)19-16(17)21)20-25(22,23)13-6-3-11(18)4-7-13/h3-9,20H,10H2,1-2H3,(H,19,21).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide has a molecular weight of 364.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 40957298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).