(1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline

C30H28BrNO4S — CID 132567915

IUPAC(1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(S(=O)(=O)c1ccc(C)cc1)C[C@@H]2c1ccccc1
InChIInChI=1S/C30H28BrNO4S/c1-20-9-15-24(16-10-20)37(33,34)32-19-27(21-7-5-4-6-8-21)25-17-28(35-2)29(36-3)18-26(25)30(32)22-11-13-23(31)14-12-22/h4-18,27,30H,19H2,1-3H3/t27-,30+/m1/s1
InChIKeyFPPIWBPHQYRSOH-OFSOJUDTSA-N
MW578.53 g/mol
LogP6.70
Rot. Bonds6

About (1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline

(1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 132567915) has the molecular formula C30H28BrNO4S and a molecular weight of 578.53 g/mol. Its IUPAC name is (1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID132567915
Molecular FormulaC30H28BrNO4S
Molecular Weight578.53 g/mol
Exact Mass577.09
IUPAC Name(1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(S(=O)(=O)c1ccc(C)cc1)C[C@@H]2c1ccccc1
InChIInChI=1S/C30H28BrNO4S/c1-20-9-15-24(16-10-20)37(33,34)32-19-27(21-7-5-4-6-8-21)25-17-28(35-2)29(36-3)18-26(25)30(32)22-11-13-23(31)14-12-22/h4-18,27,30H,19H2,1-3H3/t27-,30+/m1/s1
InChIKeyFPPIWBPHQYRSOH-OFSOJUDTSA-N
XLogP6.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.53
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567914
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
8-methoxy-3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-3-benzazepin-2-one
CID 155907231
2,4-bis(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682679
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554106
(2S)-3-(4-bromophenyl)sulfonyl-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine
CID 1279279
(1R)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554107
(2S,4R)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidine
CID 28887671
2-(5-bromo-2-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3785998

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline (CID 132567915) is (1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(S(=O)(=O)c1ccc(C)cc1)C[C@@H]2c1ccccc1.
What is the InChIKey of (1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FPPIWBPHQYRSOH-OFSOJUDTSA-N. The full InChI is InChI=1S/C30H28BrNO4S/c1-20-9-15-24(16-10-20)37(33,34)32-19-27(21-7-5-4-6-8-21)25-17-28(35-2)29(36-3)18-26(25)30(32)22-11-13-23(31)14-12-22/h4-18,27,30H,19H2,1-3H3/t27-,30+/m1/s1.
What are the key properties of (1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
(1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 578.53 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 132567915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).