1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide

C16H15BrN2O4S — CID 40889392

IUPAC1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)CBr)ccc1O2
InChIInChI=1S/C16H15BrN2O4S/c1-10-3-5-15-13(7-10)19(2)16(20)12-8-11(4-6-14(12)23-15)18-24(21,22)9-17/h3-8,18H,9H2,1-2H3
InChIKeyWTZMLLLPMAWGRN-UHFFFAOYSA-N
MW411.28 g/mol
LogP3.47
Rot. Bonds3

About 1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide

1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide (PubChem CID 40889392) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is 1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
PubChem CID40889392
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Name1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)CBr)ccc1O2
InChIInChI=1S/C16H15BrN2O4S/c1-10-3-5-15-13(7-10)19(2)16(20)12-8-11(4-6-14(12)23-15)18-24(21,22)9-17/h3-8,18H,9H2,1-2H3
InChIKeyWTZMLLLPMAWGRN-UHFFFAOYSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.47
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-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide (CID 40889392) is 1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide is Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)CBr)ccc1O2.
What is the InChIKey of 1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
The InChIKey is WTZMLLLPMAWGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-10-3-5-15-13(7-10)19(2)16(20)12-8-11(4-6-14(12)23-15)18-24(21,22)9-17/h3-8,18H,9H2,1-2H3.
What are the key properties of 1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide?
1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide has a molecular weight of 411.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)methanesulfonamide is sourced from PubChem (CID 40889392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).