2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide

C22H28Cl2N3O3S+ — CID 2700166

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H27Cl2N3O3S/c1-22(2,3)16-4-7-18(8-5-16)31(29,30)27-12-10-26(11-13-27)15-21(28)25-17-6-9-19(23)20(24)14-17/h4-9,14H,10-13,15H2,1-3H3,(H,25,28)/p+1
InChIKeyLGHHNGJJXLVTSP-UHFFFAOYSA-O
MW485.46 g/mol
LogP2.82
Rot. Bonds5

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 2700166) has the molecular formula C22H28Cl2N3O3S+ and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID2700166
Molecular FormulaC22H28Cl2N3O3S+
Molecular Weight485.46 g/mol
Exact Mass484.12
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H27Cl2N3O3S/c1-22(2,3)16-4-7-18(8-5-16)31(29,30)27-12-10-26(11-13-27)15-21(28)25-17-6-9-19(23)20(24)14-17/h4-9,14H,10-13,15H2,1-3H3,(H,25,28)/p+1
InChIKeyLGHHNGJJXLVTSP-UHFFFAOYSA-O
XLogP2.82
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9365913
2-(4-acetylpiperazin-1-ium-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 8904245
2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 6971322
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3567322
N-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3480604
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2685654
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8748312
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
2-(4-methylpiperidin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7471841

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide (CID 2700166) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide is CC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is LGHHNGJJXLVTSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27Cl2N3O3S/c1-22(2,3)16-4-7-18(8-5-16)31(29,30)27-12-10-26(11-13-27)15-21(28)25-17-6-9-19(23)20(24)14-17/h4-9,14H,10-13,15H2,1-3H3,(H,25,28)/p+1.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 485.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 2700166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).