2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone

C23H34N3O3S+ — CID 11931519

IUPAC2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(C[NH+]1CCC[C@H]2CCCC[C@@H]21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H33N3O3S/c27-23(19-25-13-6-10-21-9-4-5-11-22(21)25)24-14-16-26(17-15-24)30(28,29)18-12-20-7-2-1-3-8-20/h1-3,7-8,12,18,21-22H,4-6,9-11,13-17,19H2/p+1/b18-12+/t21-,22+/m1/s1
InChIKeyAPLXPMQVVWMNNK-KZSGTBTDSA-O
MW432.61 g/mol
LogP1.37
Rot. Bonds5

About 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 11931519) has the molecular formula C23H34N3O3S+ and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID11931519
Molecular FormulaC23H34N3O3S+
Molecular Weight432.61 g/mol
Exact Mass432.23
IUPAC Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(C[NH+]1CCC[C@H]2CCCC[C@@H]21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H33N3O3S/c27-23(19-25-13-6-10-21-9-4-5-11-22(21)25)24-14-16-26(17-15-24)30(28,29)18-12-20-7-2-1-3-8-20/h1-3,7-8,12,18,21-22H,4-6,9-11,13-17,19H2/p+1/b18-12+/t21-,22+/m1/s1
InChIKeyAPLXPMQVVWMNNK-KZSGTBTDSA-O
XLogP1.37
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8748879
N-cyclohexyl-4-(2-phenylethenylsulfonyl)piperazine-1-carboxamide
CID 75194953
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884
2-(4-chlorophenyl)sulfanyl-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 74285453
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460097
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 86955286
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
(3aR,7aS)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7911254
(4-cyclopentyloxyphenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55605217

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone (CID 11931519) is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone is O=C(C[NH+]1CCC[C@H]2CCCC[C@@H]21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is APLXPMQVVWMNNK-KZSGTBTDSA-O. The full InChI is InChI=1S/C23H33N3O3S/c27-23(19-25-13-6-10-21-9-4-5-11-22(21)25)24-14-16-26(17-15-24)30(28,29)18-12-20-7-2-1-3-8-20/h1-3,7-8,12,18,21-22H,4-6,9-11,13-17,19H2/p+1/b18-12+/t21-,22+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 432.61 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 11931519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).