(4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline

C24H31NO2S — CID 54754253

IUPAC(4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3c4ccccc4CC[C@H]3[C@@H]2CC(C)C)cc1
InChIInChI=1S/C24H31NO2S/c1-17(2)16-24-23-13-10-19-6-4-5-7-21(19)22(23)14-15-25(24)28(26,27)20-11-8-18(3)9-12-20/h4-9,11-12,17,22-24H,10,13-16H2,1-3H3/t22-,23+,24-/m0/s1
InChIKeyPNMKZTIBKAUVBR-VXNXHJTFSA-N
MW397.58 g/mol
LogP5.15
Rot. Bonds4

About (4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline

(4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline (PubChem CID 54754253) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is (4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline.

Molecular Properties

Compound Name(4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
PubChem CID54754253
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Name(4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3c4ccccc4CC[C@H]3[C@@H]2CC(C)C)cc1
InChIInChI=1S/C24H31NO2S/c1-17(2)16-24-23-13-10-19-6-4-5-7-21(19)22(23)14-15-25(24)28(26,27)20-11-8-18(3)9-12-20/h4-9,11-12,17,22-24H,10,13-16H2,1-3H3/t22-,23+,24-/m0/s1
InChIKeyPNMKZTIBKAUVBR-VXNXHJTFSA-N
XLogP5.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline with MolForge

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Related Compounds

(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
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,5,6,10b-tetrahydro-1H-imidazo[5,1-a]isoquinoline
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2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
(2S)-N-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55929659
(2R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 124726712
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
(1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)
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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The IUPAC name of (4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline (CID 54754253) is (4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline.
What is the SMILES notation for (4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The canonical SMILES for (4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline is Cc1ccc(S(=O)(=O)N2CC[C@H]3c4ccccc4CC[C@H]3[C@@H]2CC(C)C)cc1.
What is the InChIKey of (4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The InChIKey is PNMKZTIBKAUVBR-VXNXHJTFSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-17(2)16-24-23-13-10-19-6-4-5-7-21(19)22(23)14-15-25(24)28(26,27)20-11-8-18(3)9-12-20/h4-9,11-12,17,22-24H,10,13-16H2,1-3H3/t22-,23+,24-/m0/s1.
What are the key properties of (4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
(4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline has a molecular weight of 397.58 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline is sourced from PubChem (CID 54754253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).