[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone

C19H24N2O3S3 — CID 56571935

IUPAC[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccccc2SCc2cccs2)CC1
InChIInChI=1S/C19H24N2O3S3/c1-27(23,24)14-12-20-8-10-21(11-9-20)19(22)17-6-2-3-7-18(17)26-15-16-5-4-13-25-16/h2-7,13H,8-12,14-15H2,1H3
InChIKeyMILKISNNJLBHJU-UHFFFAOYSA-N
MW424.61 g/mol
LogP2.84
Rot. Bonds7

About [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone

[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone (PubChem CID 56571935) has the molecular formula C19H24N2O3S3 and a molecular weight of 424.61 g/mol. Its IUPAC name is [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
PubChem CID56571935
Molecular FormulaC19H24N2O3S3
Molecular Weight424.61 g/mol
Exact Mass424.09
IUPAC Name[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccccc2SCc2cccs2)CC1
InChIInChI=1S/C19H24N2O3S3/c1-27(23,24)14-12-20-8-10-21(11-9-20)19(22)17-6-2-3-7-18(17)26-15-16-5-4-13-25-16/h2-7,13H,8-12,14-15H2,1H3
InChIKeyMILKISNNJLBHJU-UHFFFAOYSA-N
XLogP2.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone with MolForge

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Related Compounds

(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 30832846
(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone
CID 38388557
[2-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 56571912
1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 17466011
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119416113
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753470
6-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175438
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 32646532
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone;hydrochloride
CID 120810274
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119540166
(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 119113694
(2-methylphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110709190

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone (CID 56571935) is [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone is CS(=O)(=O)CCN1CCN(C(=O)c2ccccc2SCc2cccs2)CC1.
What is the InChIKey of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is MILKISNNJLBHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S3/c1-27(23,24)14-12-20-8-10-21(11-9-20)19(22)17-6-2-3-7-18(17)26-15-16-5-4-13-25-16/h2-7,13H,8-12,14-15H2,1H3.
What are the key properties of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 424.61 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 56571935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).