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

C15H20BrNO2S — CID 47104020

IUPAC1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(c1ccccc1Br)N1CCCC2CCCCC21
InChIInChI=1S/C15H20BrNO2S/c16-13-8-2-4-10-15(13)20(18,19)17-11-5-7-12-6-1-3-9-14(12)17/h2,4,8,10,12,14H,1,3,5-7,9,11H2
InChIKeyXDQZRIXQPCGIBE-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.79
Rot. Bonds2

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

1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 47104020) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID47104020
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(c1ccccc1Br)N1CCCC2CCCCC21
InChIInChI=1S/C15H20BrNO2S/c16-13-8-2-4-10-15(13)20(18,19)17-11-5-7-12-6-1-3-9-14(12)17/h2,4,8,10,12,14H,1,3,5-7,9,11H2
InChIKeyXDQZRIXQPCGIBE-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexyl-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 61045786
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 65207194
1-(2-bromophenyl)sulfonylpiperidin-2-amine
CID 43123733
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)phenyl]hydrazine
CID 43628435
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
CID 65319536
1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989322
1-(2-bromophenyl)sulfonyl-2-(chloromethyl)piperidine
CID 63396570
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine
CID 102725260
1-(4-bromo-2-fluorophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 116528534
1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036015
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 60986335
2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80670333

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 47104020) is 1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=S(=O)(c1ccccc1Br)N1CCCC2CCCCC21.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is XDQZRIXQPCGIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c16-13-8-2-4-10-15(13)20(18,19)17-11-5-7-12-6-1-3-9-14(12)17/h2,4,8,10,12,14H,1,3,5-7,9,11H2.
What are the key properties of 1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 358.30 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 47104020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).