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

C17H20N2O3S2 — CID 136518800

IUPAC[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)s1
InChIInChI=1S/C17H20N2O3S2/c1-13-3-8-16(23-13)17(20)19-11-9-18(10-12-19)14-4-6-15(7-5-14)24(2,21)22/h3-8H,9-12H2,1-2H3
InChIKeyVUABQCWXXFDWTO-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.42
Rot. Bonds3

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

[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 136518800) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID136518800
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)s1
InChIInChI=1S/C17H20N2O3S2/c1-13-3-8-16(23-13)17(20)19-11-9-18(10-12-19)14-4-6-15(7-5-14)24(2,21)22/h3-8H,9-12H2,1-2H3
InChIKeyVUABQCWXXFDWTO-UHFFFAOYSA-N
XLogP2.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 172901753
(4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone
CID 43338791
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 47314564
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
[5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53124548
(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041945
1-[2,4-dimethyl-5-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 47067621
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxamide
CID 133313979
2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133288465

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 136518800) is [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)s1.
What is the InChIKey of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is VUABQCWXXFDWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-13-3-8-16(23-13)17(20)19-11-9-18(10-12-19)14-4-6-15(7-5-14)24(2,21)22/h3-8H,9-12H2,1-2H3.
What are the key properties of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 364.49 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 136518800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).