N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid

C23H27N3O9S — CID 126477298

IUPACN-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H25N3O5S.C2H2O4/c1-16-3-7-19(8-4-16)29-15-21(26)23-11-13-24(14-12-23)30(27,28)20-9-5-18(6-10-20)22-17(2)25;3-1(4)2(5)6/h3-10H,11-15H2,1-2H3,(H,22,25);(H,3,4)(H,5,6)
InChIKeyHZLRGMQJXCSEOQ-UHFFFAOYSA-N
MW521.55 g/mol
LogP1.02
Rot. Bonds6

About N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid

N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid (PubChem CID 126477298) has the molecular formula C23H27N3O9S and a molecular weight of 521.55 g/mol. Its IUPAC name is N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
PubChem CID126477298
Molecular FormulaC23H27N3O9S
Molecular Weight521.55 g/mol
Exact Mass521.15
IUPAC NameN-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H25N3O5S.C2H2O4/c1-16-3-7-19(8-4-16)29-15-21(26)23-11-13-24(14-12-23)30(27,28)20-9-5-18(6-10-20)22-17(2)25;3-1(4)2(5)6/h3-10H,11-15H2,1-2H3,(H,22,25);(H,3,4)(H,5,6)
InChIKeyHZLRGMQJXCSEOQ-UHFFFAOYSA-N
XLogP1.02
TPSA170.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 18120074
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 18287130
2-[4-(4-methylphenyl)phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31686501
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 16504594

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The IUPAC name of N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid (CID 126477298) is N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid.
What is the SMILES notation for N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The canonical SMILES for N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The InChIKey is HZLRGMQJXCSEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S.C2H2O4/c1-16-3-7-19(8-4-16)29-15-21(26)23-11-13-24(14-12-23)30(27,28)20-9-5-18(6-10-20)22-17(2)25;3-1(4)2(5)6/h3-10H,11-15H2,1-2H3,(H,22,25);(H,3,4)(H,5,6).
What are the key properties of N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid has a molecular weight of 521.55 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid is sourced from PubChem (CID 126477298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).