3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate

C15H22N2O4S — CID 7516365

IUPAC3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate
SMILESCC[NH+]1CCN(S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)CC1
InChIInChI=1S/C15H22N2O4S/c1-2-16-9-11-17(12-10-16)22(20,21)14-6-3-13(4-7-14)5-8-15(18)19/h3-4,6-7H,2,5,8-12H2,1H3,(H,18,19)
InChIKeyVNDFCRJSZVJISG-UHFFFAOYSA-N
MW326.42 g/mol
LogP-1.72
Rot. Bonds6

About 3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate

3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate (PubChem CID 7516365) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate
PubChem CID7516365
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate
SMILESCC[NH+]1CCN(S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)CC1
InChIInChI=1S/C15H22N2O4S/c1-2-16-9-11-17(12-10-16)22(20,21)14-6-3-13(4-7-14)5-8-15(18)19/h3-4,6-7H,2,5,8-12H2,1H3,(H,18,19)
InChIKeyVNDFCRJSZVJISG-UHFFFAOYSA-N
XLogP-1.72
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium
CID 7768351
methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
CID 9393606
N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8678549
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393645
N-(2-methylpropyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393696
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 3647350
methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate
CID 24827910
N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393633
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 7741281

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate?
The IUPAC name of 3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate (CID 7516365) is 3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate.
What is the SMILES notation for 3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate?
The canonical SMILES for 3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate is CC[NH+]1CCN(S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)CC1.
What is the InChIKey of 3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate?
The InChIKey is VNDFCRJSZVJISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-2-16-9-11-17(12-10-16)22(20,21)14-6-3-13(4-7-14)5-8-15(18)19/h3-4,6-7H,2,5,8-12H2,1H3,(H,18,19).
What are the key properties of 3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate?
3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate has a molecular weight of 326.42 g/mol, XLogP of -1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate is sourced from PubChem (CID 7516365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).