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

C19H22Cl2N3O3S2+ — CID 2698133

IUPAC2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H21Cl2N3O3S2/c1-28-17-5-3-2-4-16(17)22-19(25)13-23-8-10-24(11-9-23)29(26,27)18-12-14(20)6-7-15(18)21/h2-7,12H,8-11,13H2,1H3,(H,22,25)/p+1
InChIKeyJDZPHAZCUBQFME-UHFFFAOYSA-O
MW475.44 g/mol
LogP2.24
Rot. Bonds6

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

2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 2698133) has the molecular formula C19H22Cl2N3O3S2+ and a molecular weight of 475.44 g/mol. Its IUPAC name is 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID2698133
Molecular FormulaC19H22Cl2N3O3S2+
Molecular Weight475.44 g/mol
Exact Mass474.05
IUPAC Name2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H21Cl2N3O3S2/c1-28-17-5-3-2-4-16(17)22-19(25)13-23-8-10-24(11-9-23)29(26,27)18-12-14(20)6-7-15(18)21/h2-7,12H,8-11,13H2,1H3,(H,22,25)/p+1
InChIKeyJDZPHAZCUBQFME-UHFFFAOYSA-O
XLogP2.24
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8591327
N'-acetyl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetohydrazide
CID 8553782
N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2088229
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2438965
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 5004457
N-(4-chloro-2-fluorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656143
1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 6957242
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 20970601
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 5079371
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2124469
N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2162492

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide (CID 2698133) is 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is JDZPHAZCUBQFME-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21Cl2N3O3S2/c1-28-17-5-3-2-4-16(17)22-19(25)13-23-8-10-24(11-9-23)29(26,27)18-12-14(20)6-7-15(18)21/h2-7,12H,8-11,13H2,1H3,(H,22,25)/p+1.
What are the key properties of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 475.44 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 2698133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).