(4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline

C27H28BrNO2S — CID 54751842

IUPAC(4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3c4cc(C)ccc4CC[C@@H]3[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H28BrNO2S/c1-18-4-12-23(13-5-18)32(30,31)29-16-15-24-25(27(29)21-7-10-22(28)11-8-21)14-9-20-6-3-19(2)17-26(20)24/h3-8,10-13,17,24-25,27H,9,14-16H2,1-2H3/t24-,25+,27+/m1/s1
InChIKeyVKMXWNXPJLKIRQ-OBDYRVMHSA-N
MW510.50 g/mol
LogP6.55
Rot. Bonds3

About (4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline

(4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline (PubChem CID 54751842) has the molecular formula C27H28BrNO2S and a molecular weight of 510.50 g/mol. Its IUPAC name is (4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline.

Molecular Properties

Compound Name(4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
PubChem CID54751842
Molecular FormulaC27H28BrNO2S
Molecular Weight510.50 g/mol
Exact Mass509.10
IUPAC Name(4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3c4cc(C)ccc4CC[C@@H]3[C@@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H28BrNO2S/c1-18-4-12-23(13-5-18)32(30,31)29-16-15-24-25(27(29)21-7-10-22(28)11-8-21)14-9-20-6-3-19(2)17-26(20)24/h3-8,10-13,17,24-25,27H,9,14-16H2,1-2H3/t24-,25+,27+/m1/s1
InChIKeyVKMXWNXPJLKIRQ-OBDYRVMHSA-N
XLogP6.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline with MolForge

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Related Compounds

(4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 54754253
2,4-bis(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682679
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141036
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
(1R)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554107
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554106
(1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567915
1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine
CID 175108840
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 171525012

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The IUPAC name of (4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline (CID 54751842) is (4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline.
What is the SMILES notation for (4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The canonical SMILES for (4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline is Cc1ccc(S(=O)(=O)N2CC[C@H]3c4cc(C)ccc4CC[C@@H]3[C@@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The InChIKey is VKMXWNXPJLKIRQ-OBDYRVMHSA-N. The full InChI is InChI=1S/C27H28BrNO2S/c1-18-4-12-23(13-5-18)32(30,31)29-16-15-24-25(27(29)21-7-10-22(28)11-8-21)14-9-20-6-3-19(2)17-26(20)24/h3-8,10-13,17,24-25,27H,9,14-16H2,1-2H3/t24-,25+,27+/m1/s1.
What are the key properties of (4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
(4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline has a molecular weight of 510.50 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline is sourced from PubChem (CID 54751842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).