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

C15H19Cl2NO2S — CID 11926516

IUPAC(4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C15H19Cl2NO2S/c16-12-7-3-8-13(17)15(12)21(19,20)18-10-4-6-11-5-1-2-9-14(11)18/h3,7-8,11,14H,1-2,4-6,9-10H2/t11-,14+/m1/s1
InChIKeyAWMGZFCVWLLTIW-RISCZKNCSA-N
MW348.30 g/mol
LogP4.34
Rot. Bonds2

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

(4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 11926516) has the molecular formula C15H19Cl2NO2S and a molecular weight of 348.30 g/mol. Its IUPAC name is (4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID11926516
Molecular FormulaC15H19Cl2NO2S
Molecular Weight348.30 g/mol
Exact Mass347.05
IUPAC Name(4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C15H19Cl2NO2S/c16-12-7-3-8-13(17)15(12)21(19,20)18-10-4-6-11-5-1-2-9-14(11)18/h3,7-8,11,14H,1-2,4-6,9-10H2/t11-,14+/m1/s1
InChIKeyAWMGZFCVWLLTIW-RISCZKNCSA-N
XLogP4.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-6-nitrophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 47956379
(4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 100890241
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713
1-(3-chlorophenyl)sulfonyl-2-cyclobutylpyrrolidine
CID 110871963
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 106610949
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 115329975
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 11926516) is (4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=S(=O)(c1c(Cl)cccc1Cl)N1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is AWMGZFCVWLLTIW-RISCZKNCSA-N. The full InChI is InChI=1S/C15H19Cl2NO2S/c16-12-7-3-8-13(17)15(12)21(19,20)18-10-4-6-11-5-1-2-9-14(11)18/h3,7-8,11,14H,1-2,4-6,9-10H2/t11-,14+/m1/s1.
What are the key properties of (4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 348.30 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 11926516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).