2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline

C21H23Cl2NO2S — CID 18833823

IUPAC2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESO=S(=O)(c1ccccc1)N1CCC2(Cl)CCCCC2C1c1ccccc1Cl
InChIInChI=1S/C21H23Cl2NO2S/c22-19-12-5-4-10-17(19)20-18-11-6-7-13-21(18,23)14-15-24(20)27(25,26)16-8-2-1-3-9-16/h1-5,8-10,12,18,20H,6-7,11,13-15H2
InChIKeyFQIRAEOYLCULFC-UHFFFAOYSA-N
MW424.39 g/mol
LogP5.64
Rot. Bonds3

About 2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline

2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 18833823) has the molecular formula C21H23Cl2NO2S and a molecular weight of 424.39 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline
PubChem CID18833823
Molecular FormulaC21H23Cl2NO2S
Molecular Weight424.39 g/mol
Exact Mass423.08
IUPAC Name2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESO=S(=O)(c1ccccc1)N1CCC2(Cl)CCCCC2C1c1ccccc1Cl
InChIInChI=1S/C21H23Cl2NO2S/c22-19-12-5-4-10-17(19)20-18-11-6-7-13-21(18,23)14-15-24(20)27(25,26)16-8-2-1-3-9-16/h1-5,8-10,12,18,20H,6-7,11,13-15H2
InChIKeyFQIRAEOYLCULFC-UHFFFAOYSA-N
XLogP5.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 7273353
(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 11889048
1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane
CID 53096134
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 625844
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
(2R)-1-(benzenesulfonyl)-2-(2-fluorophenyl)pyrrolidine
CID 51856093
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
N-[1-(benzenesulfonyl)-4-hydroxy-4-methyl-2-phenylpiperidin-3-yl]cyclopentanecarboxamide
CID 162790730
1-(benzenesulfonyl)-2-(iodomethyl)piperidine
CID 71381040
(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
CID 95079061
1-(benzenesulfonyl)-2-piperidin-4-ylazepane
CID 54592723

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of 2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline (CID 18833823) is 2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for 2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for 2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline is O=S(=O)(c1ccccc1)N1CCC2(Cl)CCCCC2C1c1ccccc1Cl.
What is the InChIKey of 2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is FQIRAEOYLCULFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO2S/c22-19-12-5-4-10-17(19)20-18-11-6-7-13-21(18,23)14-15-24(20)27(25,26)16-8-2-1-3-9-16/h1-5,8-10,12,18,20H,6-7,11,13-15H2.
What are the key properties of 2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 424.39 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 18833823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).