N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C22H28Cl2N3O3S+ — CID 2698117

IUPACN-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1C
InChIInChI=1S/C22H27Cl2N3O3S/c1-14-9-15(2)17(4)22(16(14)3)31(29,30)27-7-5-26(6-8-27)13-21(28)25-20-11-18(23)10-19(24)12-20/h9-12H,5-8,13H2,1-4H3,(H,25,28)/p+1
InChIKeyMIWLSULHXAMXNT-UHFFFAOYSA-O
MW485.46 g/mol
LogP2.75
Rot. Bonds5

About N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 2698117) has the molecular formula C22H28Cl2N3O3S+ and a molecular weight of 485.46 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID2698117
Molecular FormulaC22H28Cl2N3O3S+
Molecular Weight485.46 g/mol
Exact Mass484.12
IUPAC NameN-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1C
InChIInChI=1S/C22H27Cl2N3O3S/c1-14-9-15(2)17(4)22(16(14)3)31(29,30)27-7-5-26(6-8-27)13-21(28)25-20-11-18(23)10-19(24)12-20/h9-12H,5-8,13H2,1-4H3,(H,25,28)/p+1
InChIKeyMIWLSULHXAMXNT-UHFFFAOYSA-O
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-[[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8688792
N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2500391
N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8688752
N-(4-chlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8744593
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2088229
1-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8747738
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
N-(3,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958471
N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656131
1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium
CID 7406129
N-(4-chloro-2-fluorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656143

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 2698117) is N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1C.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is MIWLSULHXAMXNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27Cl2N3O3S/c1-14-9-15(2)17(4)22(16(14)3)31(29,30)27-7-5-26(6-8-27)13-21(28)25-20-11-18(23)10-19(24)12-20/h9-12H,5-8,13H2,1-4H3,(H,25,28)/p+1.
What are the key properties of N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 485.46 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2698117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).