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

C21H28N3O5S+ — CID 4755957

IUPACN-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
SMILESCOc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC
InChIInChI=1S/C21H27N3O5S/c1-16(25)22-18-5-7-19(8-6-18)30(26,27)24-12-10-23(11-13-24)15-17-4-9-20(28-2)21(14-17)29-3/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)/p+1
InChIKeyUGKOURNPZFDUOJ-UHFFFAOYSA-O
MW434.54 g/mol
LogP0.75
Rot. Bonds7

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

N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide (PubChem CID 4755957) has the molecular formula C21H28N3O5S+ and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
PubChem CID4755957
Molecular FormulaC21H28N3O5S+
Molecular Weight434.54 g/mol
Exact Mass434.17
IUPAC NameN-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
SMILESCOc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC
InChIInChI=1S/C21H27N3O5S/c1-16(25)22-18-5-7-19(8-6-18)30(26,27)24-12-10-23(11-13-24)15-17-4-9-20(28-2)21(14-17)29-3/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)/p+1
InChIKeyUGKOURNPZFDUOJ-UHFFFAOYSA-O
XLogP0.75
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate
CID 44665838
N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 7028954
2-(3,4-dimethoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1306204
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 7344892
1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
CID 4752534
N-(4-acetamidophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2941914
N-[4-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1150482
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3567322
1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 8816552
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7112025

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide (CID 4755957) is N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide is COc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC.
What is the InChIKey of N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The InChIKey is UGKOURNPZFDUOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O5S/c1-16(25)22-18-5-7-19(8-6-18)30(26,27)24-12-10-23(11-13-24)15-17-4-9-20(28-2)21(14-17)29-3/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)/p+1.
What are the key properties of N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 4755957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).