methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate

C13H26N2O4S — CID 62773273

IUPACmethyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate
SMILESCCC(C)N1CCN(S(=O)(=O)CCCC(=O)OC)CC1
InChIInChI=1S/C13H26N2O4S/c1-4-12(2)14-7-9-15(10-8-14)20(17,18)11-5-6-13(16)19-3/h12H,4-11H2,1-3H3
InChIKeyXFPQLJBWHJGQCH-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.69
Rot. Bonds7

About methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate

methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate (PubChem CID 62773273) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate
PubChem CID62773273
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate
SMILESCCC(C)N1CCN(S(=O)(=O)CCCC(=O)OC)CC1
InChIInChI=1S/C13H26N2O4S/c1-4-12(2)14-7-9-15(10-8-14)20(17,18)11-5-6-13(16)19-3/h12H,4-11H2,1-3H3
InChIKeyXFPQLJBWHJGQCH-UHFFFAOYSA-N
XLogP0.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate?
The IUPAC name of methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate (CID 62773273) is methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate is CCC(C)N1CCN(S(=O)(=O)CCCC(=O)OC)CC1.
What is the InChIKey of methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate?
The InChIKey is XFPQLJBWHJGQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-4-12(2)14-7-9-15(10-8-14)20(17,18)11-5-6-13(16)19-3/h12H,4-11H2,1-3H3.
What are the key properties of methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate?
methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate has a molecular weight of 306.43 g/mol, XLogP of 0.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate is sourced from PubChem (CID 62773273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).