(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline

C23H21NO2S2 — CID 134955188

IUPAC(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
SMILESCSC1=Cc2ccccc2[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21NO2S2/c1-17-12-14-20(15-13-17)28(25,26)24-22(27-2)16-19-10-6-7-11-21(19)23(24)18-8-4-3-5-9-18/h3-16,23H,1-2H3/t23-/m1/s1
InChIKeyBIPMAGWOXDMSTQ-HSZRJFAPSA-N
MW407.56 g/mol
LogP5.45
Rot. Bonds4

About (1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline

(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline (PubChem CID 134955188) has the molecular formula C23H21NO2S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
PubChem CID134955188
Molecular FormulaC23H21NO2S2
Molecular Weight407.56 g/mol
Exact Mass407.10
IUPAC Name(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
SMILESCSC1=Cc2ccccc2[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21NO2S2/c1-17-12-14-20(15-13-17)28(25,26)24-22(27-2)16-19-10-6-7-11-21(19)23(24)18-8-4-3-5-9-18/h3-16,23H,1-2H3/t23-/m1/s1
InChIKeyBIPMAGWOXDMSTQ-HSZRJFAPSA-N
XLogP5.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate
CID 42644994
3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one
CID 132538292
2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one
CID 25243699
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
(6R)-5-(4-methoxyphenyl)sulfonyl-6-phenyl-6H-phenanthridine
CID 69354601
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline?
The IUPAC name of (1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline (CID 134955188) is (1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline.
What is the SMILES notation for (1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline?
The canonical SMILES for (1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline is CSC1=Cc2ccccc2[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline?
The InChIKey is BIPMAGWOXDMSTQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21NO2S2/c1-17-12-14-20(15-13-17)28(25,26)24-22(27-2)16-19-10-6-7-11-21(19)23(24)18-8-4-3-5-9-18/h3-16,23H,1-2H3/t23-/m1/s1.
What are the key properties of (1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline?
(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline has a molecular weight of 407.56 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline is sourced from PubChem (CID 134955188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).