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

C20H24Cl2N3O3S+ — CID 2088229

IUPACN-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)Nc3cc(Cl)ccc3Cl)CC2)c1
InChIInChI=1S/C20H23Cl2N3O3S/c1-14-3-4-15(2)19(11-14)29(27,28)25-9-7-24(8-10-25)13-20(26)23-18-12-16(21)5-6-17(18)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)/p+1
InChIKeyYKPVWEUQJZMCEQ-UHFFFAOYSA-O
MW457.40 g/mol
LogP2.14
Rot. Bonds5

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

N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 2088229) has the molecular formula C20H24Cl2N3O3S+ and a molecular weight of 457.40 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID2088229
Molecular FormulaC20H24Cl2N3O3S+
Molecular Weight457.40 g/mol
Exact Mass456.09
IUPAC NameN-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)Nc3cc(Cl)ccc3Cl)CC2)c1
InChIInChI=1S/C20H23Cl2N3O3S/c1-14-3-4-15(2)19(11-14)29(27,28)25-9-7-24(8-10-25)13-20(26)23-18-12-16(21)5-6-17(18)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)/p+1
InChIKeyYKPVWEUQJZMCEQ-UHFFFAOYSA-O
XLogP2.14
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8744593
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655699
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
N-(2,5-dichlorophenyl)-2-(4-methyl-3-piperidin-1-ylsulfonylanilino)acetamide
CID 55345481
N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2162492
N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656153
methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
CID 8694150
N-(4-chloro-2-fluorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656143
tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium
CID 8694284
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 2698133
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8744416
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8744425

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 2088229) is N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)Nc3cc(Cl)ccc3Cl)CC2)c1.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is YKPVWEUQJZMCEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-14-3-4-15(2)19(11-14)29(27,28)25-9-7-24(8-10-25)13-20(26)23-18-12-16(21)5-6-17(18)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)/p+1.
What are the key properties of N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 457.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2088229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).