methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate

C13H26N2O4S — CID 80552640

IUPACmethyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate
SMILESCCNCC1CCN(S(=O)(=O)CCCC(=O)OC)CC1
InChIInChI=1S/C13H26N2O4S/c1-3-14-11-12-6-8-15(9-7-12)20(17,18)10-4-5-13(16)19-2/h12,14H,3-11H2,1-2H3
InChIKeyHVZRGPZAKZTKBD-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.59
Rot. Bonds8

About methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate

methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate (PubChem CID 80552640) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate
PubChem CID80552640
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate
SMILESCCNCC1CCN(S(=O)(=O)CCCC(=O)OC)CC1
InChIInChI=1S/C13H26N2O4S/c1-3-14-11-12-6-8-15(9-7-12)20(17,18)10-4-5-13(16)19-2/h12,14H,3-11H2,1-2H3
InChIKeyHVZRGPZAKZTKBD-UHFFFAOYSA-N
XLogP0.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 80552508
N-[(1-butylsulfonylpiperidin-4-yl)methyl]ethanamine
CID 63878962
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate
CID 115307199
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 62371167
methyl 4-(4-ethoxypiperidin-1-yl)sulfonylbutanoate
CID 61460355
methyl 4-[4-(propanoylamino)piperidin-1-yl]sulfonylbutanoate
CID 61460432
methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate
CID 115634589
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
CID 61457490
N-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119998792
methyl 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoate
CID 55168861

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate?
The IUPAC name of methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate (CID 80552640) is methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate.
What is the SMILES notation for methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate?
The canonical SMILES for methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate is CCNCC1CCN(S(=O)(=O)CCCC(=O)OC)CC1.
What is the InChIKey of methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate?
The InChIKey is HVZRGPZAKZTKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-3-14-11-12-6-8-15(9-7-12)20(17,18)10-4-5-13(16)19-2/h12,14H,3-11H2,1-2H3.
What are the key properties of methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate?
methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate has a molecular weight of 306.43 g/mol, XLogP of 0.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate is sourced from PubChem (CID 80552640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).