2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide

C20H29N5O5S — CID 55910713

IUPAC2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)CN3CCN(CC)C(=O)C3=O)c2)CC1
InChIInChI=1S/C20H29N5O5S/c1-3-22-8-12-25(13-9-22)31(29,30)17-7-5-6-16(14-17)21-18(26)15-24-11-10-23(4-2)19(27)20(24)28/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,21,26)
InChIKeyBJXNCLDRRQDMNE-UHFFFAOYSA-N
MW451.55 g/mol
LogP-0.36
Rot. Bonds7

About 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide

2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide (PubChem CID 55910713) has the molecular formula C20H29N5O5S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
PubChem CID55910713
Molecular FormulaC20H29N5O5S
Molecular Weight451.55 g/mol
Exact Mass451.19
IUPAC Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)CN3CCN(CC)C(=O)C3=O)c2)CC1
InChIInChI=1S/C20H29N5O5S/c1-3-22-8-12-25(13-9-22)31(29,30)17-7-5-6-16(14-17)21-18(26)15-24-11-10-23(4-2)19(27)20(24)28/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,21,26)
InChIKeyBJXNCLDRRQDMNE-UHFFFAOYSA-N
XLogP-0.36
TPSA110.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]benzamide;dihydrochloride
CID 119946153
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 55383950
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylpropanamide
CID 37052401
2-(3-chlorophenoxy)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 46816110
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489260
N-(3-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4824691
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 55375848
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 9104917
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 31373840
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 18205489
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]oxolane-2-carboxamide
CID 55374541
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 55630981

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide (CID 55910713) is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide is CCN1CCN(S(=O)(=O)c2cccc(NC(=O)CN3CCN(CC)C(=O)C3=O)c2)CC1.
What is the InChIKey of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is BJXNCLDRRQDMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5S/c1-3-22-8-12-25(13-9-22)31(29,30)17-7-5-6-16(14-17)21-18(26)15-24-11-10-23(4-2)19(27)20(24)28/h5-7,14H,3-4,8-13,15H2,1-2H3,(H,21,26).
What are the key properties of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide?
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 451.55 g/mol, XLogP of -0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 55910713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).