N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C21H26Cl2N3O3S+ — CID 2656131

IUPACN-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3c(Cl)ccc(C)c3Cl)CC2)cc1C
InChIInChI=1S/C21H25Cl2N3O3S/c1-14-4-6-17(12-16(14)3)30(28,29)26-10-8-25(9-11-26)13-19(27)24-21-18(22)7-5-15(2)20(21)23/h4-7,12H,8-11,13H2,1-3H3,(H,24,27)/p+1
InChIKeyJUQROPZIFFKJHY-UHFFFAOYSA-O
MW471.43 g/mol
LogP2.45
Rot. Bonds5

About N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 2656131) has the molecular formula C21H26Cl2N3O3S+ and a molecular weight of 471.43 g/mol. Its IUPAC name is N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID2656131
Molecular FormulaC21H26Cl2N3O3S+
Molecular Weight471.43 g/mol
Exact Mass470.11
IUPAC NameN-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3c(Cl)ccc(C)c3Cl)CC2)cc1C
InChIInChI=1S/C21H25Cl2N3O3S/c1-14-4-6-17(12-16(14)3)30(28,29)26-10-8-25(9-11-26)13-19(27)24-21-18(22)7-5-15(2)20(21)23/h4-7,12H,8-11,13H2,1-3H3,(H,24,27)/p+1
InChIKeyJUQROPZIFFKJHY-UHFFFAOYSA-O
XLogP2.45
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656143
N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656153
ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654222
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8758102
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894842
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655749
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655611
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655625
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2700166

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 2656131) is N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3c(Cl)ccc(C)c3Cl)CC2)cc1C.
What is the InChIKey of N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is JUQROPZIFFKJHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25Cl2N3O3S/c1-14-4-6-17(12-16(14)3)30(28,29)26-10-8-25(9-11-26)13-19(27)24-21-18(22)7-5-15(2)20(21)23/h4-7,12H,8-11,13H2,1-3H3,(H,24,27)/p+1.
What are the key properties of N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 471.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2656131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).