2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone

C18H22N2O3S3 — CID 46566261

IUPAC2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1
InChIInChI=1S/C18H22N2O3S3/c1-14-3-6-16(7-4-14)24-13-17(21)19-9-11-20(12-10-19)26(22,23)18-8-5-15(2)25-18/h3-8H,9-13H2,1-2H3
InChIKeyGGAIBHNBVHCQMV-UHFFFAOYSA-N
MW410.59 g/mol
LogP2.99
Rot. Bonds5

About 2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone

2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 46566261) has the molecular formula C18H22N2O3S3 and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID46566261
Molecular FormulaC18H22N2O3S3
Molecular Weight410.59 g/mol
Exact Mass410.08
IUPAC Name2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1
InChIInChI=1S/C18H22N2O3S3/c1-14-3-6-16(7-4-14)24-13-17(21)19-9-11-20(12-10-19)26(22,23)18-8-5-15(2)25-18/h3-8H,9-13H2,1-2H3
InChIKeyGGAIBHNBVHCQMV-UHFFFAOYSA-N
XLogP2.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 26679152
1-[(4-methylphenyl)methyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 27429093
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 9151130
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
CID 24680207
1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 26390006
1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 33176973
1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
CID 43073096
3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 38076106
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 17145704
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51938857
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (CID 46566261) is 2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is GGAIBHNBVHCQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S3/c1-14-3-6-16(7-4-14)24-13-17(21)19-9-11-20(12-10-19)26(22,23)18-8-5-15(2)25-18/h3-8H,9-13H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 410.59 g/mol, XLogP of 2.99, 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-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 46566261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).