(8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine

C21H31NO2S — CID 10618615

IUPAC(8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine
SMILESCCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)C[C@@H](C)[C@@H]2CCCN12
InChIInChI=1S/C21H31NO2S/c1-4-5-6-8-20-21(15-17(3)19-9-7-14-22(19)20)25(23,24)18-12-10-16(2)11-13-18/h10-13,17,19H,4-9,14-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyLETHYPJRRXSJIA-MJGOQNOKSA-N
MW361.55 g/mol
LogP5.06
Rot. Bonds6

About (8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine

(8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine (PubChem CID 10618615) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is (8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine.

Molecular Properties

Compound Name(8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine
PubChem CID10618615
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC Name(8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine
SMILESCCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)C[C@@H](C)[C@@H]2CCCN12
InChIInChI=1S/C21H31NO2S/c1-4-5-6-8-20-21(15-17(3)19-9-7-14-22(19)20)25(23,24)18-12-10-16(2)11-13-18/h10-13,17,19H,4-9,14-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyLETHYPJRRXSJIA-MJGOQNOKSA-N
XLogP5.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine
CID 101051904
8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene
CID 102434478
3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102597123
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
2-methyl-1-(4-pentylphenyl)sulfonylpiperidine
CID 3419634
(3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340209
(9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one
CID 11472650
(4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one
CID 132563892
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
(6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine
CID 102313913
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine?
The IUPAC name of (8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine (CID 10618615) is (8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine.
What is the SMILES notation for (8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine?
The canonical SMILES for (8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine is CCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)C[C@@H](C)[C@@H]2CCCN12.
What is the InChIKey of (8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine?
The InChIKey is LETHYPJRRXSJIA-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-4-5-6-8-20-21(15-17(3)19-9-7-14-22(19)20)25(23,24)18-12-10-16(2)11-13-18/h10-13,17,19H,4-9,14-15H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of (8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine?
(8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine has a molecular weight of 361.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine is sourced from PubChem (CID 10618615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).