(9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one

C17H21NO3S — CID 11472650

IUPAC(9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one
SMILESCC1=C(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@H]2CCCCN12
InChIInChI=1S/C17H21NO3S/c1-12-6-8-15(9-7-12)22(20,21)17-13(2)18-10-4-3-5-14(18)11-16(17)19/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m1/s1
InChIKeyOPTOUPJEJZXIFW-CQSZACIVSA-N
MW319.43 g/mol
LogP2.83
Rot. Bonds2

About (9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one

(9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one (PubChem CID 11472650) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one.

Molecular Properties

Compound Name(9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one
PubChem CID11472650
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one
SMILESCC1=C(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@H]2CCCCN12
InChIInChI=1S/C17H21NO3S/c1-12-6-8-15(9-7-12)22(20,21)17-13(2)18-10-4-3-5-14(18)11-16(17)19/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m1/s1
InChIKeyOPTOUPJEJZXIFW-CQSZACIVSA-N
XLogP2.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one with MolForge

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Related Compounds

4-methyl-N-(1-methylpiperidin-2-yl)benzenesulfonamide
CID 57066316
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CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
(8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine
CID 101051904
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(2S)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500923
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
6-methyl-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-7-one
CID 86234429
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
methylidene-(4-methylphenyl)-oxo-pyrrolidin-1-yl-λ6-sulfane
CID 143971562

Frequently Asked Questions

What is the IUPAC name of (9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one?
The IUPAC name of (9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one (CID 11472650) is (9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one.
What is the SMILES notation for (9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one?
The canonical SMILES for (9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one is CC1=C(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@H]2CCCCN12.
What is the InChIKey of (9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one?
The InChIKey is OPTOUPJEJZXIFW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-12-6-8-15(9-7-12)22(20,21)17-13(2)18-10-4-3-5-14(18)11-16(17)19/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one?
(9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one has a molecular weight of 319.43 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,6,7,8,9,9a-hexahydroquinolizin-2-one is sourced from PubChem (CID 11472650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).