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

C14H19BrN2O4S — CID 40956375

IUPAC1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)CBr)ccc21
InChIInChI=1S/C14H19BrN2O4S/c1-4-17-11-6-5-10(16-22(19,20)9-15)7-12(11)21-8-14(2,3)13(17)18/h5-7,16H,4,8-9H2,1-3H3
InChIKeyVYIVTNGEYDGRJK-UHFFFAOYSA-N
MW391.29 g/mol
LogP2.55
Rot. Bonds4

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

1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide (PubChem CID 40956375) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is 1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
PubChem CID40956375
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Name1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
SMILESCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)CBr)ccc21
InChIInChI=1S/C14H19BrN2O4S/c1-4-17-11-6-5-10(16-22(19,20)9-15)7-12(11)21-8-14(2,3)13(17)18/h5-7,16H,4,8-9H2,1-3H3
InChIKeyVYIVTNGEYDGRJK-UHFFFAOYSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide (CID 40956375) is 1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide is CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)CBr)ccc21.
What is the InChIKey of 1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide?
The InChIKey is VYIVTNGEYDGRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-4-17-11-6-5-10(16-22(19,20)9-15)7-12(11)21-8-14(2,3)13(17)18/h5-7,16H,4,8-9H2,1-3H3.
What are the key properties of 1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide?
1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide has a molecular weight of 391.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide is sourced from PubChem (CID 40956375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).