4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide

C23H32N3O3S+ — CID 9237931

IUPAC4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-4-20-8-10-22(11-9-20)30(28,29)24(3)18-23(27)26-14-12-25(13-15-26)17-21-7-5-6-19(2)16-21/h5-11,16H,4,12-15,17-18H2,1-3H3/p+1
InChIKeyVZTHLMXWPIZZDI-UHFFFAOYSA-O
MW430.59 g/mol
LogP1.11
Rot. Bonds7

About 4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide

4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 9237931) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is 4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID9237931
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-4-20-8-10-22(11-9-20)30(28,29)24(3)18-23(27)26-14-12-25(13-15-26)17-21-7-5-6-19(2)16-21/h5-11,16H,4,12-15,17-18H2,1-3H3/p+1
InChIKeyVZTHLMXWPIZZDI-UHFFFAOYSA-O
XLogP1.11
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9167772
N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 9167729
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 6963153
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
(3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9167076
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1301338
4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2279635
N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 1330104
N,N-diethyl-4-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxamide
CID 34217753

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide (CID 9237931) is 4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide is CCc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is VZTHLMXWPIZZDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-4-20-8-10-22(11-9-20)30(28,29)24(3)18-23(27)26-14-12-25(13-15-26)17-21-7-5-6-19(2)16-21/h5-11,16H,4,12-15,17-18H2,1-3H3/p+1.
What are the key properties of 4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide?
4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 430.59 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 9237931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).