2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C16H22BrNO2S — CID 65482385

IUPAC2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(CBr)cc1)N1CCC2CCCCC2C1
InChIInChI=1S/C16H22BrNO2S/c17-11-13-5-7-16(8-6-13)21(19,20)18-10-9-14-3-1-2-4-15(14)12-18/h5-8,14-15H,1-4,9-12H2
InChIKeyWUSBKLZWKCLINW-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.78
Rot. Bonds3

About 2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 65482385) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID65482385
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Name2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(CBr)cc1)N1CCC2CCCCC2C1
InChIInChI=1S/C16H22BrNO2S/c17-11-13-5-7-16(8-6-13)21(19,20)18-10-9-14-3-1-2-4-15(14)12-18/h5-8,14-15H,1-4,9-12H2
InChIKeyWUSBKLZWKCLINW-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Related Compounds

4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 71649595
1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 112627675
1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine
CID 102963933
(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926600
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)pyridin-2-amine
CID 62147207
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 65482577
1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane
CID 65481831
5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 11933540
1-[4-[4-(bromomethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]ethanone
CID 65482014

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 65482385) is 2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is O=S(=O)(c1ccc(CBr)cc1)N1CCC2CCCCC2C1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is WUSBKLZWKCLINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c17-11-13-5-7-16(8-6-13)21(19,20)18-10-9-14-3-1-2-4-15(14)12-18/h5-8,14-15H,1-4,9-12H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 372.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 65482385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).