1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

C21H31FN3O3S+ — CID 8688412

IUPAC1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C21H30FN3O3S/c22-18-7-9-19(10-8-18)29(27,28)24-14-12-23(13-15-24)16-21(26)25-11-3-5-17-4-1-2-6-20(17)25/h7-10,17,20H,1-6,11-16H2/p+1/t17-,20+/m0/s1
InChIKeyBWFOXSVBKXAFBR-FXAWDEMLSA-O
MW424.56 g/mol
LogP0.90
Rot. Bonds4

About 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (PubChem CID 8688412) has the molecular formula C21H31FN3O3S+ and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
PubChem CID8688412
Molecular FormulaC21H31FN3O3S+
Molecular Weight424.56 g/mol
Exact Mass424.21
IUPAC Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C21H30FN3O3S/c22-18-7-9-19(10-8-18)29(27,28)24-14-12-23(13-15-24)16-21(26)25-11-3-5-17-4-1-2-6-20(17)25/h7-10,17,20H,1-6,11-16H2/p+1/t17-,20+/m0/s1
InChIKeyBWFOXSVBKXAFBR-FXAWDEMLSA-O
XLogP0.90
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

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2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
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1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-benzoylpiperazin-1-ium-1-yl)ethanone
CID 8597170
2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8003680
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4742647
tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate
CID 8688171
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9333015
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
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2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (CID 8688412) is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is O=C(C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The InChIKey is BWFOXSVBKXAFBR-FXAWDEMLSA-O. The full InChI is InChI=1S/C21H30FN3O3S/c22-18-7-9-19(10-8-18)29(27,28)24-14-12-23(13-15-24)16-21(26)25-11-3-5-17-4-1-2-6-20(17)25/h7-10,17,20H,1-6,11-16H2/p+1/t17-,20+/m0/s1.
What are the key properties of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone has a molecular weight of 424.56 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8688412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).