2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

C19H28N2O3S2 — CID 2560874

IUPAC2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3CCCC3)CC2)c(C)c1
InChIInChI=1S/C19H28N2O3S2/c1-15-7-8-18(16(2)13-15)26(23,24)21-11-9-20(10-12-21)19(22)14-25-17-5-3-4-6-17/h7-8,13,17H,3-6,9-12,14H2,1-2H3
InChIKeyOYEKRZDOADCEOF-UHFFFAOYSA-N
MW396.58 g/mol
LogP2.81
Rot. Bonds5

About 2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2560874) has the molecular formula C19H28N2O3S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2560874
Molecular FormulaC19H28N2O3S2
Molecular Weight396.58 g/mol
Exact Mass396.15
IUPAC Name2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3CCCC3)CC2)c(C)c1
InChIInChI=1S/C19H28N2O3S2/c1-15-7-8-18(16(2)13-15)26(23,24)21-11-9-20(10-12-21)19(22)14-25-17-5-3-4-6-17/h7-8,13,17H,3-6,9-12,14H2,1-2H3
InChIKeyOYEKRZDOADCEOF-UHFFFAOYSA-N
XLogP2.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 4787641
2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5200709
N,2,4,6-tetramethyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 969832
2-(4-Fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2629186
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7661857
2-Benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16610169
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 27199325
2-(4-Methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4787369
1-(4-Tosylpiperazin-1-yl)ethanone
CID 882306
2-Benzylsulfanyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8620900
2-[4-[2-[(3-Methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 4780374
1-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-2-[(4-propan-2-ylphenyl)methylsulfanyl]ethanone
CID 4794050

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 2560874) is 2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3CCCC3)CC2)c(C)c1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is OYEKRZDOADCEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S2/c1-15-7-8-18(16(2)13-15)26(23,24)21-11-9-20(10-12-21)19(22)14-25-17-5-3-4-6-17/h7-8,13,17H,3-6,9-12,14H2,1-2H3.
What are the key properties of 2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 396.58 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2560874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).