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

C21H31FN3O3S+ — CID 11931891

IUPAC2-[(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
SMILESO=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H30FN3O3S/c22-19-6-3-7-20(14-19)29(27,28)25-12-10-24(11-13-25)21(26)16-23-9-8-17-4-1-2-5-18(17)15-23/h3,6-7,14,17-18H,1-2,4-5,8-13,15-16H2/p+1/t17-,18-/m1/s1
InChIKeyVDFBFDSAZKKTSZ-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-(3-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-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 11931891) 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-(3-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-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID11931891
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-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H30FN3O3S/c22-19-6-3-7-20(14-19)29(27,28)25-12-10-24(11-13-25)21(26)16-23-9-8-17-4-1-2-5-18(17)15-23/h3,6-7,14,17-18H,1-2,4-5,8-13,15-16H2/p+1/t17-,18-/m1/s1
InChIKeyVDFBFDSAZKKTSZ-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-(3-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-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11931839
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230370
N-cyclohexyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 35398779
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369516
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8904708
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 9369420
2-(2,4-dichlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22831097

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-(3-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-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 11931891) is 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.
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-(3-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-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)N1CCN(S(=O)(=O)c2cccc(F)c2)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-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is VDFBFDSAZKKTSZ-QZTJIDSGSA-O. The full InChI is InChI=1S/C21H30FN3O3S/c22-19-6-3-7-20(14-19)29(27,28)25-12-10-24(11-13-25)21(26)16-23-9-8-17-4-1-2-5-18(17)15-23/h3,6-7,14,17-18H,1-2,4-5,8-13,15-16H2/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-(3-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-(3-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-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 11931891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).