[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C13H20N2O3S2 — CID 47314564

IUPAC[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)s1
InChIInChI=1S/C13H20N2O3S2/c1-11-3-4-12(19-11)13(16)15-7-5-14(6-8-15)9-10-20(2,17)18/h3-4H,5-10H2,1-2H3
InChIKeyVSBKVZSMFFDVOU-UHFFFAOYSA-N
MW316.45 g/mol
LogP0.86
Rot. Bonds4

About [4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 47314564) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is [4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID47314564
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)s1
InChIInChI=1S/C13H20N2O3S2/c1-11-3-4-12(19-11)13(16)15-7-5-14(6-8-15)9-10-20(2,17)18/h3-4H,5-10H2,1-2H3
InChIKeyVSBKVZSMFFDVOU-UHFFFAOYSA-N
XLogP0.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120847972
(5-methylthiophen-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 118142582
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 136518800
(4-ethylsulfonylpiperidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 99798313
(4-ethylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94063036
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753470
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 55975854

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 47314564) is [4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)s1.
What is the InChIKey of [4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is VSBKVZSMFFDVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-11-3-4-12(19-11)13(16)15-7-5-14(6-8-15)9-10-20(2,17)18/h3-4H,5-10H2,1-2H3.
What are the key properties of [4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 316.45 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 47314564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).