2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide

C20H25BrN3O5S+ — CID 3567322

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC
InChIInChI=1S/C20H24BrN3O5S/c1-28-18-8-5-16(13-19(18)29-2)22-20(25)14-23-9-11-24(12-10-23)30(26,27)17-6-3-15(21)4-7-17/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)/p+1
InChIKeyTXWPLGZQWGWYPU-UHFFFAOYSA-O
MW499.41 g/mol
LogP0.99
Rot. Bonds7

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide

2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 3567322) has the molecular formula C20H25BrN3O5S+ and a molecular weight of 499.41 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID3567322
Molecular FormulaC20H25BrN3O5S+
Molecular Weight499.41 g/mol
Exact Mass498.07
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC
InChIInChI=1S/C20H24BrN3O5S/c1-28-18-8-5-16(13-19(18)29-2)22-20(25)14-23-9-11-24(12-10-23)30(26,27)17-6-3-15(21)4-7-17/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)/p+1
InChIKeyTXWPLGZQWGWYPU-UHFFFAOYSA-O
XLogP0.99
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3480604
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902019
1-(4-bromophenyl)sulfonyl-N-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 4045668
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2700166
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655699
N-(4-bromophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653629
2-(3,4-dimethoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1306204
N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide (CID 3567322) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is TXWPLGZQWGWYPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24BrN3O5S/c1-28-18-8-5-16(13-19(18)29-2)22-20(25)14-23-9-11-24(12-10-23)30(26,27)17-6-3-15(21)4-7-17/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)/p+1.
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 499.41 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3567322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).