(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C15H20BrNO2S — CID 11926600

IUPAC(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1cccc(Br)c1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H20BrNO2S/c16-14-6-3-7-15(10-14)20(18,19)17-9-8-12-4-1-2-5-13(12)11-17/h3,6-7,10,12-13H,1-2,4-5,8-9,11H2/t12-,13+/m0/s1
InChIKeyABPDQXLNQKUDSX-QWHCGFSZSA-N
MW358.30 g/mol
LogP3.65
Rot. Bonds2

About (4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 11926600) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is (4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID11926600
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1cccc(Br)c1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H20BrNO2S/c16-14-6-3-7-15(10-14)20(18,19)17-9-8-12-4-1-2-5-13(12)11-17/h3,6-7,10,12-13H,1-2,4-5,8-9,11H2/t12-,13+/m0/s1
InChIKeyABPDQXLNQKUDSX-QWHCGFSZSA-N
XLogP3.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Related Compounds

(4aS,8aS)-1-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926523
1-(3-bromophenyl)sulfonyl-N-cyclohexylpyrrolidine-3-carboxamide
CID 175666701
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane
CID 114196706
1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845024
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605305
(3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598524
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline
CID 60986322
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801
2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65482385

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 11926600) is (4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is O=S(=O)(c1cccc(Br)c1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is ABPDQXLNQKUDSX-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c16-14-6-3-7-15(10-14)20(18,19)17-9-8-12-4-1-2-5-13(12)11-17/h3,6-7,10,12-13H,1-2,4-5,8-9,11H2/t12-,13+/m0/s1.
What are the key properties of (4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 358.30 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 11926600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).