9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine

C16H21NO2S — CID 11150480

IUPAC9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine
SMILESCc1ccc(S(=O)(=O)C2=C3CCCCN3CCC2)cc1
InChIInChI=1S/C16H21NO2S/c1-13-7-9-14(10-8-13)20(18,19)16-6-4-12-17-11-3-2-5-15(16)17/h7-10H,2-6,11-12H2,1H3
InChIKeyVHBWHPNMAIUABN-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.26
Rot. Bonds2

About 9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine

9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine (PubChem CID 11150480) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine.

Molecular Properties

Compound Name9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine
PubChem CID11150480
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine
SMILESCc1ccc(S(=O)(=O)C2=C3CCCCN3CCC2)cc1
InChIInChI=1S/C16H21NO2S/c1-13-7-9-14(10-8-13)20(18,19)16-6-4-12-17-11-3-2-5-15(16)17/h7-10H,2-6,11-12H2,1H3
InChIKeyVHBWHPNMAIUABN-UHFFFAOYSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(1Z)-1-(4-methylphenyl)sulfonylcyclododecene
CID 134942172
methylidene-(4-methylphenyl)-oxo-pyrrolidin-1-yl-λ6-sulfane
CID 143971562
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
6-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene
CID 57430782
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
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
3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one
CID 135393625

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine?
The IUPAC name of 9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine (CID 11150480) is 9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine.
What is the SMILES notation for 9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine?
The canonical SMILES for 9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine is Cc1ccc(S(=O)(=O)C2=C3CCCCN3CCC2)cc1.
What is the InChIKey of 9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine?
The InChIKey is VHBWHPNMAIUABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-13-7-9-14(10-8-13)20(18,19)16-6-4-12-17-11-3-2-5-15(16)17/h7-10H,2-6,11-12H2,1H3.
What are the key properties of 9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine?
9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine has a molecular weight of 291.42 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonyl-2,3,4,6,7,8-hexahydro-1H-quinolizine is sourced from PubChem (CID 11150480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).