3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid

C10H18N2O6S — CID 60950227

IUPAC3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESCOCC(=O)N1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C10H18N2O6S/c1-18-8-9(13)11-3-5-12(6-4-11)19(16,17)7-2-10(14)15/h2-8H2,1H3,(H,14,15)
InChIKeySSOQNQHYOJJELQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP-1.42
Rot. Bonds6

About 3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid

3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid (PubChem CID 60950227) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid
PubChem CID60950227
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESCOCC(=O)N1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C10H18N2O6S/c1-18-8-9(13)11-3-5-12(6-4-11)19(16,17)7-2-10(14)15/h2-8H2,1H3,(H,14,15)
InChIKeySSOQNQHYOJJELQ-UHFFFAOYSA-N
XLogP-1.42
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone
CID 83083828
4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid
CID 54916113
3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid
CID 61432663
4-[2-(2-methoxyethoxy)acetyl]piperazine-1-sulfonamide
CID 113235213
3-piperazin-1-ylsulfonylpropanoic acid
CID 61405457
1-(4-ethylsulfonylpiperazin-1-yl)-2-propan-2-yloxyethanone
CID 46199859
5-[4-(2-methoxyacetyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62933729
3-[3-(methoxymethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 106586181
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione
CID 54876612
2-(4-methoxyphenoxy)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 1151700

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid (CID 60950227) is 3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid is COCC(=O)N1CCN(S(=O)(=O)CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid?
The InChIKey is SSOQNQHYOJJELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6S/c1-18-8-9(13)11-3-5-12(6-4-11)19(16,17)7-2-10(14)15/h2-8H2,1H3,(H,14,15).
What are the key properties of 3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid?
3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid has a molecular weight of 294.33 g/mol, XLogP of -1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 60950227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).