2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

C17H20N2O3S3 — CID 4787369

IUPAC2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C17H20N2O3S3/c1-14-4-6-15(7-5-14)24-13-16(20)18-8-10-19(11-9-18)25(21,22)17-3-2-12-23-17/h2-7,12H,8-11,13H2,1H3
InChIKeyRQXWAOCNADRCAQ-UHFFFAOYSA-N
MW396.56 g/mol
LogP2.68
Rot. Bonds5

About 2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 4787369) has the molecular formula C17H20N2O3S3 and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID4787369
Molecular FormulaC17H20N2O3S3
Molecular Weight396.56 g/mol
Exact Mass396.06
IUPAC Name2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C17H20N2O3S3/c1-14-4-6-15(7-5-14)24-13-16(20)18-8-10-19(11-9-18)25(21,22)17-3-2-12-23-17/h2-7,12H,8-11,13H2,1H3
InChIKeyRQXWAOCNADRCAQ-UHFFFAOYSA-N
XLogP2.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cinnamyl-4-(thiophen-2-ylsulfonyl)piperazine hydrochloride
CID 6603683
1-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2471499
2-(4-Fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2629186
2-Phenylthio-1-[4-(2-thienylsulfonyl)piperazinyl]ethan-1-one
CID 2713014
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7661857
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 9496225
2-Benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16610169
1-[4-(4-Propan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 24979939
1-[(4-Methylphenyl)sulfonyl]-4-(3-thienylmethyl)piperazine
CID 777589
(E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 8924480
N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4802477
2-Benzylsulfanyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8620900

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 4787369) is 2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is Cc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is RQXWAOCNADRCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S3/c1-14-4-6-15(7-5-14)24-13-16(20)18-8-10-19(11-9-18)25(21,22)17-3-2-12-23-17/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 396.56 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4787369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).