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

C17H16F2N2O4S — CID 40957361

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide
SMILESCC1(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc2NC1=O
InChIInChI=1S/C17H16F2N2O4S/c1-17(2)9-25-14-8-11(4-5-13(14)20-16(17)22)21-26(23,24)15-6-3-10(18)7-12(15)19/h3-8,21H,9H2,1-2H3,(H,20,22)
InChIKeyYXHMEIHHRNDVHP-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.12
Rot. Bonds3

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

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide (PubChem CID 40957361) has the molecular formula C17H16F2N2O4S and a molecular weight of 382.39 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide
PubChem CID40957361
Molecular FormulaC17H16F2N2O4S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide
SMILESCC1(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc2NC1=O
InChIInChI=1S/C17H16F2N2O4S/c1-17(2)9-25-14-8-11(4-5-13(14)20-16(17)22)21-26(23,24)15-6-3-10(18)7-12(15)19/h3-8,21H,9H2,1-2H3,(H,20,22)
InChIKeyYXHMEIHHRNDVHP-UHFFFAOYSA-N
XLogP3.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide with MolForge

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Related Compounds

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-fluorobenzenesulfonamide
CID 40957298
2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40957291
2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956101
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
CID 40957304
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide
CID 40958696
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-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,5-dimethylbenzenesulfonamide
CID 40958759
8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 115098498
1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40957483
2,4-difluoro-N-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]benzenesulfonamide
CID 47026821
2,4-difluoro-N-[4-(methanesulfonamido)phenyl]benzenesulfonamide
CID 31073462
N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40958782

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide (CID 40957361) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide is CC1(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc2NC1=O.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide?
The InChIKey is YXHMEIHHRNDVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O4S/c1-17(2)9-25-14-8-11(4-5-13(14)20-16(17)22)21-26(23,24)15-6-3-10(18)7-12(15)19/h3-8,21H,9H2,1-2H3,(H,20,22).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2,4-difluorobenzenesulfonamide has a molecular weight of 382.39 g/mol, XLogP of 3.12, 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)-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 40957361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).