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

C21H31FN3O3S+ — CID 11931839

IUPAC2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H30FN3O3S/c22-19-7-3-4-8-20(19)29(27,28)25-13-11-24(12-14-25)21(26)16-23-10-9-17-5-1-2-6-18(17)15-23/h3-4,7-8,17-18H,1-2,5-6,9-16H2/p+1/t17-,18-/m1/s1
InChIKeyDWNQBKZSMZTUAF-QZTJIDSGSA-O
MW424.56 g/mol
LogP0.75
Rot. Bonds4

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

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 11931839) has the molecular formula C21H31FN3O3S+ and a molecular weight of 424.56 g/mol. Its IUPAC name is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID11931839
Molecular FormulaC21H31FN3O3S+
Molecular Weight424.56 g/mol
Exact Mass424.21
IUPAC Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H30FN3O3S/c22-19-7-3-4-8-20(19)29(27,28)25-13-11-24(12-14-25)21(26)16-23-10-9-17-5-1-2-6-18(17)15-23/h3-4,7-8,17-18H,1-2,5-6,9-16H2/p+1/t17-,18-/m1/s1
InChIKeyDWNQBKZSMZTUAF-QZTJIDSGSA-O
XLogP0.75
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 ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11931891
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8540427
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8690232
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8690224
(2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
CID 8690165
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8557991
cis-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230291
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8693910
1-cyclopentyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 45369149
(4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926572
3-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 24819748

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 11931839) is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is DWNQBKZSMZTUAF-QZTJIDSGSA-O. The full InChI is InChI=1S/C21H30FN3O3S/c22-19-7-3-4-8-20(19)29(27,28)25-13-11-24(12-14-25)21(26)16-23-10-9-17-5-1-2-6-18(17)15-23/h3-4,7-8,17-18H,1-2,5-6,9-16H2/p+1/t17-,18-/m1/s1.
What are the key properties of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 424.56 g/mol, XLogP of 0.75, 4 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-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 11931839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).