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

C15H19BrClNO2S — CID 106610949

IUPAC1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(c1ccc(Cl)c(Br)c1)N1CCCC2CCCCC21
InChIInChI=1S/C15H19BrClNO2S/c16-13-10-12(7-8-14(13)17)21(19,20)18-9-3-5-11-4-1-2-6-15(11)18/h7-8,10-11,15H,1-6,9H2
InChIKeyVKTKXKYFBJIYRM-UHFFFAOYSA-N
MW392.75 g/mol
LogP4.45
Rot. Bonds2

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

1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 106610949) has the molecular formula C15H19BrClNO2S and a molecular weight of 392.75 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID106610949
Molecular FormulaC15H19BrClNO2S
Molecular Weight392.75 g/mol
Exact Mass391.00
IUPAC Name1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(c1ccc(Cl)c(Br)c1)N1CCCC2CCCCC21
InChIInChI=1S/C15H19BrClNO2S/c16-13-10-12(7-8-14(13)17)21(19,20)18-9-3-5-11-4-1-2-6-15(11)18/h7-8,10-11,15H,1-6,9H2
InChIKeyVKTKXKYFBJIYRM-UHFFFAOYSA-N
XLogP4.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.75
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 115329975
1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine
CID 106606149
1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
CID 106612325
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
(4aS,8aS)-1-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926523
1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine
CID 106613057
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
1-(3-chlorophenyl)sulfonyl-2-cyclobutylpyrrolidine
CID 110871963
2-chloro-5-(2-cyclopentylpyrrolidin-1-yl)sulfonylpyridine
CID 47320753
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 107091103

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 106610949) is 1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=S(=O)(c1ccc(Cl)c(Br)c1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is VKTKXKYFBJIYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2S/c16-13-10-12(7-8-14(13)17)21(19,20)18-9-3-5-11-4-1-2-6-15(11)18/h7-8,10-11,15H,1-6,9H2.
What are the key properties of 1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 392.75 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 106610949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).