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

C22H26ClNO2S — CID 11889048

IUPAC(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(Cl)CCCC[C@@H]3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H26ClNO2S/c1-17-10-12-19(13-11-17)27(25,26)24-16-15-22(23)14-6-5-9-20(22)21(24)18-7-3-2-4-8-18/h2-4,7-8,10-13,20-21H,5-6,9,14-16H2,1H3/t20-,21+,22+/m1/s1
InChIKeyUBOPKOJZKXANGC-FSSWDIPSSA-N
MW403.98 g/mol
LogP5.30
Rot. Bonds3

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

(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 11889048) has the molecular formula C22H26ClNO2S and a molecular weight of 403.98 g/mol. Its IUPAC name is (1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
PubChem CID11889048
Molecular FormulaC22H26ClNO2S
Molecular Weight403.98 g/mol
Exact Mass403.14
IUPAC Name(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(Cl)CCCC[C@@H]3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H26ClNO2S/c1-17-10-12-19(13-11-17)27(25,26)24-16-15-22(23)14-6-5-9-20(22)21(24)18-7-3-2-4-8-18/h2-4,7-8,10-13,20-21H,5-6,9,14-16H2,1H3/t20-,21+,22+/m1/s1
InChIKeyUBOPKOJZKXANGC-FSSWDIPSSA-N
XLogP5.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.98
LogP ≤ 55.30
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
2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 18833823
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine-3-carboxamide
CID 132918406
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate
CID 132540243
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of (1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (CID 11889048) is (1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for (1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for (1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is Cc1ccc(S(=O)(=O)N2CC[C@@]3(Cl)CCCC[C@@H]3[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is UBOPKOJZKXANGC-FSSWDIPSSA-N. The full InChI is InChI=1S/C22H26ClNO2S/c1-17-10-12-19(13-11-17)27(25,26)24-16-15-22(23)14-6-5-9-20(22)21(24)18-7-3-2-4-8-18/h2-4,7-8,10-13,20-21H,5-6,9,14-16H2,1H3/t20-,21+,22+/m1/s1.
What are the key properties of (1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 403.98 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 11889048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).