(1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline

C21H24ClNO2S — CID 7273353

IUPAC(1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESO=S(=O)(c1ccccc1)N1CC[C@@]2(Cl)CCCC[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C21H24ClNO2S/c22-21-14-8-7-13-19(21)20(17-9-3-1-4-10-17)23(16-15-21)26(24,25)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+,21+/m1/s1
InChIKeyOMYLBMBYGSSHCP-HKBOAZHASA-N
MW389.95 g/mol
LogP4.99
Rot. Bonds3

About (1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline

(1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 7273353) has the molecular formula C21H24ClNO2S and a molecular weight of 389.95 g/mol. Its IUPAC name is (1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name(1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
PubChem CID7273353
Molecular FormulaC21H24ClNO2S
Molecular Weight389.95 g/mol
Exact Mass389.12
IUPAC Name(1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESO=S(=O)(c1ccccc1)N1CC[C@@]2(Cl)CCCC[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C21H24ClNO2S/c22-21-14-8-7-13-19(21)20(17-9-3-1-4-10-17)23(16-15-21)26(24,25)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+,21+/m1/s1
InChIKeyOMYLBMBYGSSHCP-HKBOAZHASA-N
XLogP4.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 54.99
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)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 11889048
2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 18833823
[(1S,4aR,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 42504602
[(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 98309746
[(1S,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 42504601
[(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
CID 6551618
N-[1-(benzenesulfonyl)-4-hydroxy-4-methyl-2-phenylpiperidin-3-yl]cyclopentanecarboxamide
CID 162790730
1-(benzenesulfonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 625844
(4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone
CID 4677807
1-(benzenesulfonyl)-2-piperidin-4-ylazepane
CID 54592723
1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane
CID 53096134
(2R)-1-(benzenesulfonyl)-2-piperidin-4-ylazepane
CID 95241513

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of (1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (CID 7273353) is (1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for (1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for (1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is O=S(=O)(c1ccccc1)N1CC[C@@]2(Cl)CCCC[C@@H]2[C@@H]1c1ccccc1.
What is the InChIKey of (1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is OMYLBMBYGSSHCP-HKBOAZHASA-N. The full InChI is InChI=1S/C21H24ClNO2S/c22-21-14-8-7-13-19(21)20(17-9-3-1-4-10-17)23(16-15-21)26(24,25)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+,21+/m1/s1.
What are the key properties of (1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
(1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 389.95 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 7273353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).