2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide

C18H29N4O5S+ — CID 8746800

IUPAC2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H28N4O5S/c1-3-9-19-18(24)20-17(23)14-21-10-12-22(13-11-21)28(25,26)16-7-5-15(6-8-16)27-4-2/h5-8H,3-4,9-14H2,1-2H3,(H2,19,20,23,24)/p+1
InChIKeyCUOSXMLAIHZKOC-UHFFFAOYSA-O
MW413.52 g/mol
LogP-0.79
Rot. Bonds8

About 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide (PubChem CID 8746800) has the molecular formula C18H29N4O5S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
PubChem CID8746800
Molecular FormulaC18H29N4O5S+
Molecular Weight413.52 g/mol
Exact Mass413.19
IUPAC Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H28N4O5S/c1-3-9-19-18(24)20-17(23)14-21-10-12-22(13-11-21)28(25,26)16-7-5-15(6-8-16)27-4-2/h5-8H,3-4,9-14H2,1-2H3,(H2,19,20,23,24)/p+1
InChIKeyCUOSXMLAIHZKOC-UHFFFAOYSA-O
XLogP-0.79
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 8746758
2-[[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 8687988
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
CID 9393606
2-(4-morpholin-4-ylsulfonylphenoxy)-N-propylacetamide
CID 6491400
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
N-(ethylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8966342
(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide
CID 8692700
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9493110
methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate
CID 8687510

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide (CID 8746800) is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide?
The InChIKey is CUOSXMLAIHZKOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N4O5S/c1-3-9-19-18(24)20-17(23)14-21-10-12-22(13-11-21)28(25,26)16-7-5-15(6-8-16)27-4-2/h5-8H,3-4,9-14H2,1-2H3,(H2,19,20,23,24)/p+1.
What are the key properties of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide?
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide has a molecular weight of 413.52 g/mol, XLogP of -0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 8746800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).