(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

C20H30N3O3S+ — CID 7248366

IUPAC(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C20H29N3O3S/c1-27(25,26)23-12-9-19(10-13-23)20(24)22-16-14-21(15-17-22)11-5-8-18-6-3-2-4-7-18/h2-8,19H,9-17H2,1H3/p+1/b8-5+
InChIKeyYTOPPMWJOWWNJO-VMPITWQZSA-O
MW392.55 g/mol
LogP0.10
Rot. Bonds5

About (1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone (PubChem CID 7248366) has the molecular formula C20H30N3O3S+ and a molecular weight of 392.55 g/mol. Its IUPAC name is (1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
PubChem CID7248366
Molecular FormulaC20H30N3O3S+
Molecular Weight392.55 g/mol
Exact Mass392.20
IUPAC Name(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C20H29N3O3S/c1-27(25,26)23-12-9-19(10-13-23)20(24)22-16-14-21(15-17-22)11-5-8-18-6-3-2-4-7-18/h2-8,19H,9-17H2,1H3/p+1/b8-5+
InChIKeyYTOPPMWJOWWNJO-VMPITWQZSA-O
XLogP0.10
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 ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11881272
(1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 7122354
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
N-cyclohexyl-4-(3-phenylprop-2-enyl)piperazin-4-ium-1-carboxamide
CID 3564830
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one
CID 7372101
(4-methyl-3-phenylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110418535
1-(2,5-dichlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6200212
1-(4-methoxyphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazin-4-ium
CID 4751871
N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide
CID 7122454
(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 2095198
[4-[methoxy(phenyl)methyl]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110357823

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone (CID 7248366) is (1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is CS(=O)(=O)N1CCC(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1.
What is the InChIKey of (1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is YTOPPMWJOWWNJO-VMPITWQZSA-O. The full InChI is InChI=1S/C20H29N3O3S/c1-27(25,26)23-12-9-19(10-13-23)20(24)22-16-14-21(15-17-22)11-5-8-18-6-3-2-4-7-18/h2-8,19H,9-17H2,1H3/p+1/b8-5+.
What are the key properties of (1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 392.55 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 7248366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).