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

C19H27NO2S — CID 101051904

IUPAC(8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine
SMILESCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)CC[C@@H]2CCCN12
InChIInChI=1S/C19H27NO2S/c1-3-4-7-18-19(13-10-16-6-5-14-20(16)18)23(21,22)17-11-8-15(2)9-12-17/h8-9,11-12,16H,3-7,10,13-14H2,1-2H3/t16-/m0/s1
InChIKeyWPBGJXVVJIWWKI-INIZCTEOSA-N
MW333.50 g/mol
LogP4.43
Rot. Bonds5

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

(8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine (PubChem CID 101051904) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is (8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine.

Molecular Properties

Compound Name(8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine
PubChem CID101051904
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name(8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine
SMILESCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)CC[C@@H]2CCCN12
InChIInChI=1S/C19H27NO2S/c1-3-4-7-18-19(13-10-16-6-5-14-20(16)18)23(21,22)17-11-8-15(2)9-12-17/h8-9,11-12,16H,3-7,10,13-14H2,1-2H3/t16-/m0/s1
InChIKeyWPBGJXVVJIWWKI-INIZCTEOSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine with MolForge

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Related Compounds

(8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine
CID 10618615
3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102597123
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
(9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one
CID 11472650
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
(4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one
CID 132563892
8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene
CID 102434478
9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine
CID 11150480
(NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide
CID 177450788
(3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340209
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474

Frequently Asked Questions

What is the IUPAC name of (8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine?
The IUPAC name of (8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine (CID 101051904) is (8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine.
What is the SMILES notation for (8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine?
The canonical SMILES for (8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine is CCCCC1=C(S(=O)(=O)c2ccc(C)cc2)CC[C@@H]2CCCN12.
What is the InChIKey of (8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine?
The InChIKey is WPBGJXVVJIWWKI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-3-4-7-18-19(13-10-16-6-5-14-20(16)18)23(21,22)17-11-8-15(2)9-12-17/h8-9,11-12,16H,3-7,10,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine?
(8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine has a molecular weight of 333.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine is sourced from PubChem (CID 101051904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).