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

C17H27N4O5S+ — CID 8746758

IUPAC2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C17H26N4O5S/c1-3-18-17(23)19-16(22)13-20-9-11-21(12-10-20)27(24,25)15-7-5-14(6-8-15)26-4-2/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,22,23)/p+1
InChIKeyROVBVUIZYQZIFG-UHFFFAOYSA-O
MW399.49 g/mol
LogP-1.18
Rot. Bonds7

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

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide (PubChem CID 8746758) has the molecular formula C17H27N4O5S+ and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
PubChem CID8746758
Molecular FormulaC17H27N4O5S+
Molecular Weight399.49 g/mol
Exact Mass399.17
IUPAC Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C17H26N4O5S/c1-3-18-17(23)19-16(22)13-20-9-11-21(12-10-20)27(24,25)15-7-5-14(6-8-15)26-4-2/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,22,23)/p+1
InChIKeyROVBVUIZYQZIFG-UHFFFAOYSA-O
XLogP-1.18
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8746800
2-[[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 8687988
N-(ethylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8966342
methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
CID 9393606
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9493110
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
1-(4-ethoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 2986012
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide (CID 8746758) is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide is CCNC(=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-(ethylcarbamoyl)acetamide?
The InChIKey is ROVBVUIZYQZIFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N4O5S/c1-3-18-17(23)19-16(22)13-20-9-11-21(12-10-20)27(24,25)15-7-5-14(6-8-15)26-4-2/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,22,23)/p+1.
What are the key properties of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide?
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide has a molecular weight of 399.49 g/mol, XLogP of -1.18, 7 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-(ethylcarbamoyl)acetamide is sourced from PubChem (CID 8746758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).