cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium

C21H34N3O3S+ — CID 8875679

IUPACcyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[N+](C)(C)C3CCCC3)CC2)c(C)c1
InChIInChI=1S/C21H34N3O3S/c1-17-9-10-20(18(2)15-17)28(26,27)23-13-11-22(12-14-23)21(25)16-24(3,4)19-7-5-6-8-19/h9-10,15,19H,5-8,11-14,16H2,1-4H3/q+1
InChIKeyTUSDHGISMMIWPH-UHFFFAOYSA-N
MW408.59 g/mol
LogP2.16
Rot. Bonds5

About cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium

cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium (PubChem CID 8875679) has the molecular formula C21H34N3O3S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Namecyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium
PubChem CID8875679
Molecular FormulaC21H34N3O3S+
Molecular Weight408.59 g/mol
Exact Mass408.23
IUPAC Namecyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[N+](C)(C)C3CCCC3)CC2)c(C)c1
InChIInChI=1S/C21H34N3O3S/c1-17-9-10-20(18(2)15-17)28(26,27)23-13-11-22(12-14-23)21(25)16-24(3,4)19-7-5-6-8-19/h9-10,15,19H,5-8,11-14,16H2,1-4H3/q+1
InChIKeyTUSDHGISMMIWPH-UHFFFAOYSA-N
XLogP2.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-propylpiperidin-2-yl)methanone
CID 55986425
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857020
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 9202129
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
4-(2,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534466
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638640

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium?
The IUPAC name of cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium (CID 8875679) is cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N+](C)(C)C3CCCC3)CC2)c(C)c1.
What is the InChIKey of cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium?
The InChIKey is TUSDHGISMMIWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N3O3S/c1-17-9-10-20(18(2)15-17)28(26,27)23-13-11-22(12-14-23)21(25)16-24(3,4)19-7-5-6-8-19/h9-10,15,19H,5-8,11-14,16H2,1-4H3/q+1.
What are the key properties of cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium?
cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium has a molecular weight of 408.59 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 8875679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).