ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate

C12H24N2O4S — CID 78964963

IUPACethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-4-6-11(12(15)18-5-2)13-7-9-14(10-8-13)19(3,16)17/h11H,4-10H2,1-3H3
InChIKeyDEQGKWZSMCOEJA-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.30
Rot. Bonds6

About ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate

ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate (PubChem CID 78964963) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate
PubChem CID78964963
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Nameethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-4-6-11(12(15)18-5-2)13-7-9-14(10-8-13)19(3,16)17/h11H,4-10H2,1-3H3
InChIKeyDEQGKWZSMCOEJA-UHFFFAOYSA-N
XLogP0.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-methylpiperazin-1-yl)pentanoate
CID 78964984
ethyl 2-thiomorpholin-4-ylpentanoate
CID 78964920
ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
CID 62993635
ethyl (2R)-2-(4-hydroxypiperidin-1-yl)pentanoate
CID 95346550
ethyl 2-(aziridin-1-yl)octadecanoate
CID 21446509
ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate
CID 78964972
ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate
CID 83041873
ethyl 2-(4-methylazepan-1-yl)pentanoate
CID 79002816
ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate
CID 83042181
(2S)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 107568869
ethyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoate
CID 78964151
ethyl (2R)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pentanoate
CID 95353154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate?
The IUPAC name of ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate (CID 78964963) is ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate.
What is the SMILES notation for ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate?
The canonical SMILES for ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate is CCCC(C(=O)OCC)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate?
The InChIKey is DEQGKWZSMCOEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-4-6-11(12(15)18-5-2)13-7-9-14(10-8-13)19(3,16)17/h11H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate?
ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate has a molecular weight of 292.40 g/mol, XLogP of 0.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate is sourced from PubChem (CID 78964963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).