N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide

C19H23ClN3O3S+ — CID 7028954

IUPACN-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H22ClN3O3S/c1-15(24)21-18-5-7-19(8-6-18)27(25,26)23-11-9-22(10-12-23)14-16-3-2-4-17(20)13-16/h2-8,13H,9-12,14H2,1H3,(H,21,24)/p+1
InChIKeyODUBGPPYMWHSTM-UHFFFAOYSA-O
MW408.93 g/mol
LogP1.39
Rot. Bonds5

About N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide (PubChem CID 7028954) has the molecular formula C19H23ClN3O3S+ and a molecular weight of 408.93 g/mol. Its IUPAC name is N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
PubChem CID7028954
Molecular FormulaC19H23ClN3O3S+
Molecular Weight408.93 g/mol
Exact Mass408.11
IUPAC NameN-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H22ClN3O3S/c1-15(24)21-18-5-7-19(8-6-18)27(25,26)23-11-9-22(10-12-23)14-16-3-2-4-17(20)13-16/h2-8,13H,9-12,14H2,1H3,(H,21,24)/p+1
InChIKeyODUBGPPYMWHSTM-UHFFFAOYSA-O
XLogP1.39
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337874
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 7334225
N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4122064
N-[(3-chlorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742949
N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627
N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate
CID 44665838
1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide (CID 7028954) is N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The InChIKey is ODUBGPPYMWHSTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClN3O3S/c1-15(24)21-18-5-7-19(8-6-18)27(25,26)23-11-9-22(10-12-23)14-16-3-2-4-17(20)13-16/h2-8,13H,9-12,14H2,1H3,(H,21,24)/p+1.
What are the key properties of N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide has a molecular weight of 408.93 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 7028954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).