(4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C20H29NO2S — CID 11371454

IUPAC(4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC/C=C/C1CC[C@H]2[C@H](C)CCC[C@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H29NO2S/c1-4-6-17-11-14-19-16(3)7-5-8-20(19)21(17)24(22,23)18-12-9-15(2)10-13-18/h4,6,9-10,12-13,16-17,19-20H,5,7-8,11,14H2,1-3H3/b6-4+/t16-,17?,19+,20-/m1/s1
InChIKeySDRSUABGGXHSPO-KRLRYNQTSA-N
MW347.52 g/mol
LogP4.53
Rot. Bonds3

About (4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 11371454) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is (4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID11371454
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name(4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC/C=C/C1CC[C@H]2[C@H](C)CCC[C@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H29NO2S/c1-4-6-17-11-14-19-16(3)7-5-8-20(19)21(17)24(22,23)18-12-9-15(2)10-13-18/h4,6,9-10,12-13,16-17,19-20H,5,7-8,11,14H2,1-3H3/b6-4+/t16-,17?,19+,20-/m1/s1
InChIKeySDRSUABGGXHSPO-KRLRYNQTSA-N
XLogP4.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-1-(4-methylphenyl)sulfonyl-4-[(Z)-prop-1-enyl]azetidin-2-one
CID 154708498
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 101370816
1-(4-methylphenyl)sulfonyl-4-prop-1-enylpiperidine
CID 134861906
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol
CID 10980184
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
CID 101052943
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 11371454) is (4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is C/C=C/C1CC[C@H]2[C@H](C)CCC[C@H]2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is SDRSUABGGXHSPO-KRLRYNQTSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-4-6-17-11-14-19-16(3)7-5-8-20(19)21(17)24(22,23)18-12-9-15(2)10-13-18/h4,6,9-10,12-13,16-17,19-20H,5,7-8,11,14H2,1-3H3/b6-4+/t16-,17?,19+,20-/m1/s1.
What are the key properties of (4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 347.52 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aR)-5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 11371454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).