(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C22H20ClNO2S — CID 138972942

IUPAC(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClNO2S/c1-16-6-12-20(13-7-16)27(25,26)24-15-14-17-4-2-3-5-21(17)22(24)18-8-10-19(23)11-9-18/h2-13,22H,14-15H2,1H3/t22-/m1/s1
InChIKeyLXCGOVYBAKEMKL-JOCHJYFZSA-N
MW397.93 g/mol
LogP4.98
Rot. Bonds3

About (1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 138972942) has the molecular formula C22H20ClNO2S and a molecular weight of 397.93 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID138972942
Molecular FormulaC22H20ClNO2S
Molecular Weight397.93 g/mol
Exact Mass397.09
IUPAC Name(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClNO2S/c1-16-6-12-20(13-7-16)27(25,26)24-15-14-17-4-2-3-5-21(17)22(24)18-8-10-19(23)11-9-18/h2-13,22H,14-15H2,1H3/t22-/m1/s1
InChIKeyLXCGOVYBAKEMKL-JOCHJYFZSA-N
XLogP4.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 18580481
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
2-methyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 23568852
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
(1S)-2-(5-methylthiophen-2-yl)sulfonyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 146096119
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076098
2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 2847064
(2R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1041495
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
5-methyl-1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 139247527
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 138972942) is (1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LXCGOVYBAKEMKL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20ClNO2S/c1-16-6-12-20(13-7-16)27(25,26)24-15-14-17-4-2-3-5-21(17)22(24)18-8-10-19(23)11-9-18/h2-13,22H,14-15H2,1H3/t22-/m1/s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 397.93 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 138972942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).