1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone

C20H30N3O3S+ — CID 8748879

IUPAC1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESCC1CCN(C(=O)C[NH+]2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C20H29N3O3S/c1-18-7-10-22(11-8-18)20(24)17-21-12-14-23(15-13-21)27(25,26)16-9-19-5-3-2-4-6-19/h2-6,9,16,18H,7-8,10-15,17H2,1H3/p+1/b16-9+
InChIKeyISJPLKYQRKXJGS-CXUHLZMHSA-O
MW392.55 g/mol
LogP0.45
Rot. Bonds5

About 1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone

1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone (PubChem CID 8748879) has the molecular formula C20H30N3O3S+ and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
PubChem CID8748879
Molecular FormulaC20H30N3O3S+
Molecular Weight392.55 g/mol
Exact Mass392.20
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESCC1CCN(C(=O)C[NH+]2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C20H29N3O3S/c1-18-7-10-22(11-8-18)20(24)17-21-12-14-23(15-13-21)27(25,26)16-9-19-5-3-2-4-6-19/h2-6,9,16,18H,7-8,10-15,17H2,1H3/p+1/b16-9+
InChIKeyISJPLKYQRKXJGS-CXUHLZMHSA-O
XLogP0.45
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
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
2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone
CID 9114278
N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843376
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
N-[(2-methylphenyl)methyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689677
(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
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689744
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493426
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone (CID 8748879) is 1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone is CC1CCN(C(=O)C[NH+]2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone?
The InChIKey is ISJPLKYQRKXJGS-CXUHLZMHSA-O. The full InChI is InChI=1S/C20H29N3O3S/c1-18-7-10-22(11-8-18)20(24)17-21-12-14-23(15-13-21)27(25,26)16-9-19-5-3-2-4-6-19/h2-6,9,16,18H,7-8,10-15,17H2,1H3/p+1/b16-9+.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone?
1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone has a molecular weight of 392.55 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8748879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).