1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C16H22BrNO2S — CID 60660873

IUPAC1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C16H22BrNO2S/c1-12-8-9-14(17)11-16(12)21(19,20)18-10-4-6-13-5-2-3-7-15(13)18/h8-9,11,13,15H,2-7,10H2,1H3
InChIKeyQMCGOWZZIHVCNY-UHFFFAOYSA-N
MW372.33 g/mol
LogP4.10
Rot. Bonds2

About 1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 60660873) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID60660873
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C16H22BrNO2S/c1-12-8-9-14(17)11-16(12)21(19,20)18-10-4-6-13-5-2-3-7-15(13)18/h8-9,11,13,15H,2-7,10H2,1H3
InChIKeyQMCGOWZZIHVCNY-UHFFFAOYSA-N
XLogP4.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 60986335
1-(5-bromo-2-methylphenyl)sulfonyl-2-methylpiperidine
CID 2873404
1-(4-bromo-2-fluorophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 116528534
1-(5-bromo-2-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 60660626
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
CID 114625833
3-[1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469187
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
(4aS,8aS)-1-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926523
1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 47104020
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 65207194
1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989321
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 60660873) is 1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Cc1ccc(Br)cc1S(=O)(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is QMCGOWZZIHVCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c1-12-8-9-14(17)11-16(12)21(19,20)18-10-4-6-13-5-2-3-7-15(13)18/h8-9,11,13,15H,2-7,10H2,1H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 372.33 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 60660873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).