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

C12H16N2O4S — CID 40957269

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
SMILESCC1(C)COc2cc(NS(C)(=O)=O)ccc2NC1=O
InChIInChI=1S/C12H16N2O4S/c1-12(2)7-18-10-6-8(14-19(3,16)17)4-5-9(10)13-11(12)15/h4-6,14H,7H2,1-3H3,(H,13,15)
InChIKeyRUICDFAQLBYYNN-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.42
Rot. Bonds2

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

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide (PubChem CID 40957269) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
PubChem CID40957269
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
SMILESCC1(C)COc2cc(NS(C)(=O)=O)ccc2NC1=O
InChIInChI=1S/C12H16N2O4S/c1-12(2)7-18-10-6-8(14-19(3,16)17)4-5-9(10)13-11(12)15/h4-6,14H,7H2,1-3H3,(H,13,15)
InChIKeyRUICDFAQLBYYNN-UHFFFAOYSA-N
XLogP1.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.42
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)methanesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide (CID 40957269) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide is CC1(C)COc2cc(NS(C)(=O)=O)ccc2NC1=O.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide?
The InChIKey is RUICDFAQLBYYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-12(2)7-18-10-6-8(14-19(3,16)17)4-5-9(10)13-11(12)15/h4-6,14H,7H2,1-3H3,(H,13,15).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide has a molecular weight of 284.34 g/mol, XLogP of 1.42, 2 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)methanesulfonamide is sourced from PubChem (CID 40957269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).