4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid

C10H18N2O6S — CID 54916113

IUPAC4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid
SMILESCOC(=O)N1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C10H18N2O6S/c1-18-10(15)11-4-6-12(7-5-11)19(16,17)8-2-3-9(13)14/h2-8H2,1H3,(H,13,14)
InChIKeyGEVFKLNMEBHKHI-UHFFFAOYSA-N
MW294.33 g/mol
LogP-0.44
Rot. Bonds5

About 4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid

4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid (PubChem CID 54916113) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid
PubChem CID54916113
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid
SMILESCOC(=O)N1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C10H18N2O6S/c1-18-10(15)11-4-6-12(7-5-11)19(16,17)8-2-3-9(13)14/h2-8H2,1H3,(H,13,14)
InChIKeyGEVFKLNMEBHKHI-UHFFFAOYSA-N
XLogP-0.44
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(dimethylsulfamoyl)piperazin-1-yl]sulfonylbutanoic acid
CID 60951985
4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid
CID 60950984
methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
CID 110818523
3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid
CID 60950227
4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 80552508
methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
CID 61457490
4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 43501356
methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799069
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62823770
5-(4-methylpiperidin-1-yl)sulfonylpentanoic acid
CID 28704901
methyl 4-[4-(propanoylamino)piperidin-1-yl]sulfonylbutanoate
CID 61460432

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid?
The IUPAC name of 4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid (CID 54916113) is 4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid.
What is the SMILES notation for 4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid?
The canonical SMILES for 4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid is COC(=O)N1CCN(S(=O)(=O)CCCC(=O)O)CC1.
What is the InChIKey of 4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid?
The InChIKey is GEVFKLNMEBHKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6S/c1-18-10(15)11-4-6-12(7-5-11)19(16,17)8-2-3-9(13)14/h2-8H2,1H3,(H,13,14).
What are the key properties of 4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid?
4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid has a molecular weight of 294.33 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid is sourced from PubChem (CID 54916113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).