ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate

C11H22N2O4S — CID 62993635

IUPACethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
SMILESCCOC(=O)CC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H22N2O4S/c1-4-17-11(14)9-10(2)12-5-7-13(8-6-12)18(3,15)16/h10H,4-9H2,1-3H3
InChIKeyVLWBVVGOOWGNJD-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.09
Rot. Bonds5

About ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate

ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate (PubChem CID 62993635) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
PubChem CID62993635
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Nameethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
SMILESCCOC(=O)CC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H22N2O4S/c1-4-17-11(14)9-10(2)12-5-7-13(8-6-12)18(3,15)16/h10H,4-9H2,1-3H3
InChIKeyVLWBVVGOOWGNJD-UHFFFAOYSA-N
XLogP-0.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
CID 62993471
3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
CID 62993470
ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate
CID 78964963
ethyl 3-(4-hydroxypiperidin-1-yl)butanoate
CID 56994099
ethyl 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butanoate
CID 55128136
ethyl 3-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]butanoate
CID 115537131
ethyl 3-(3-aminoazetidin-1-yl)butanoate
CID 65249618
ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate
CID 79411173
ethyl 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanoate
CID 79935337
tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate
CID 104933575
ethyl 4-piperidin-1-ylpentanoate
CID 67188448
ethyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]butanoate
CID 115307352

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate?
The IUPAC name of ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate (CID 62993635) is ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate?
The canonical SMILES for ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate is CCOC(=O)CC(C)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate?
The InChIKey is VLWBVVGOOWGNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-4-17-11(14)9-10(2)12-5-7-13(8-6-12)18(3,15)16/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate?
ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate has a molecular weight of 278.37 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate is sourced from PubChem (CID 62993635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).