2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

C20H32N3O3S+ — CID 8744611

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C20H31N3O3S/c1-16-6-8-22(9-7-16)20(24)15-21-10-12-23(13-11-21)27(25,26)19-14-17(2)4-5-18(19)3/h4-5,14,16H,6-13,15H2,1-3H3/p+1
InChIKeyVAVFZWCCQKQKKL-UHFFFAOYSA-O
MW394.56 g/mol
LogP0.45
Rot. Bonds4

About 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 8744611) has the molecular formula C20H32N3O3S+ and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID8744611
Molecular FormulaC20H32N3O3S+
Molecular Weight394.56 g/mol
Exact Mass394.22
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C20H31N3O3S/c1-16-6-8-22(9-7-16)20(24)15-21-10-12-23(13-11-21)27(25,26)19-14-17(2)4-5-18(19)3/h4-5,14,16H,6-13,15H2,1-3H3/p+1
InChIKeyVAVFZWCCQKQKKL-UHFFFAOYSA-O
XLogP0.45
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
CID 8694220
1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8744540
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
CID 8694150
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
N-(4-chlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8744593
4-methyl-1-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidine
CID 1087770
N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2088229
N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 42948890
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8744360

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (CID 8744611) is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCC(C)CC3)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is VAVFZWCCQKQKKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H31N3O3S/c1-16-6-8-22(9-7-16)20(24)15-21-10-12-23(13-11-21)27(25,26)19-14-17(2)4-5-18(19)3/h4-5,14,16H,6-13,15H2,1-3H3/p+1.
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 394.56 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 8744611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).