11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine

C15H14BrNO2S — CID 83085278

IUPAC11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESO=S(=O)(CBr)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C15H14BrNO2S/c16-11-20(18,19)17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-8H,9-11H2
InChIKeyVDGZHZSJIZOWTC-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.61
Rot. Bonds2

About 11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine

11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 83085278) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID83085278
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESO=S(=O)(CBr)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C15H14BrNO2S/c16-11-20(18,19)17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-8H,9-11H2
InChIKeyVDGZHZSJIZOWTC-UHFFFAOYSA-N
XLogP3.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile
CID 11160338
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride
CID 4641379
1-(4-chlorobutylsulfonyl)-2,3-dihydroindole
CID 28704649
1-ethyl-3,4-dihydroquinolin-2-one
CID 14580225
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
1-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole
CID 110705798
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
2-(2,3-dihydroindol-1-yl)-2-oxoethanesulfonyl chloride
CID 99980595
1-(2-phenoxyethylsulfonyl)-2,3-dihydroindole
CID 56764845
2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine
CID 102483043
N-[2-(2-oxo-3,4-dihydroquinolin-1-yl)ethyl]methanesulfonamide
CID 110729989
1-[(2,6-difluorophenyl)methylsulfonyl]-3H-indol-2-one
CID 143074366

Frequently Asked Questions

What is the IUPAC name of 11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine (CID 83085278) is 11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine is O=S(=O)(CBr)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is VDGZHZSJIZOWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-11-20(18,19)17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-8H,9-11H2.
What are the key properties of 11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine?
11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 352.25 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(bromomethylsulfonyl)-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 83085278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).