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

C23H23NO2S — CID 15425714

IUPAC(1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)c3ccccc3C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H23NO2S/c1-17-12-14-21(15-13-17)27(25,26)24-18(2)22-11-7-6-10-20(22)16-23(24)19-8-4-3-5-9-19/h3-15,18,23H,16H2,1-2H3/t18-,23-/m1/s1
InChIKeyDXDDHAFBSXQSOJ-WZONZLPQSA-N
MW377.51 g/mol
LogP5.04
Rot. Bonds3

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

(1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 15425714) has the molecular formula C23H23NO2S and a molecular weight of 377.51 g/mol. Its IUPAC name is (1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID15425714
Molecular FormulaC23H23NO2S
Molecular Weight377.51 g/mol
Exact Mass377.14
IUPAC Name(1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)c3ccccc3C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H23NO2S/c1-17-12-14-21(15-13-17)27(25,26)24-18(2)22-11-7-6-10-20(22)16-23(24)19-8-4-3-5-9-19/h3-15,18,23H,16H2,1-2H3/t18-,23-/m1/s1
InChIKeyDXDDHAFBSXQSOJ-WZONZLPQSA-N
XLogP5.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R,4R)-3-(4-methylphenyl)sulfonyl-2,4-diphenyl-1,3-oxazolidine
CID 102473250
2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 139255937
5-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrobenzo[g]indole
CID 134946152
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661
(2S,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine
CID 162399176
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
(2S,3R,5S)-3-fluoro-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-ol
CID 132521078

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline (CID 15425714) is (1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2[C@H](C)c3ccccc3C[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is DXDDHAFBSXQSOJ-WZONZLPQSA-N. The full InChI is InChI=1S/C23H23NO2S/c1-17-12-14-21(15-13-17)27(25,26)24-18(2)22-11-7-6-10-20(22)16-23(24)19-8-4-3-5-9-19/h3-15,18,23H,16H2,1-2H3/t18-,23-/m1/s1.
What are the key properties of (1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline?
(1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 377.51 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 15425714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).