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

C22H28N2O3S3 — CID 4794051

IUPAC1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone
SMILESCSc1ccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C22H28N2O3S3/c1-17-4-9-21(18(2)14-17)30(26,27)24-12-10-23(11-13-24)22(25)16-29-15-19-5-7-20(28-3)8-6-19/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyBZIQHZSFWPPHBB-UHFFFAOYSA-N
MW464.68 g/mol
LogP3.79
Rot. Bonds7

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

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone (PubChem CID 4794051) has the molecular formula C22H28N2O3S3 and a molecular weight of 464.68 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone
PubChem CID4794051
Molecular FormulaC22H28N2O3S3
Molecular Weight464.68 g/mol
Exact Mass464.13
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone
SMILESCSc1ccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C22H28N2O3S3/c1-17-4-9-21(18(2)14-17)30(26,27)24-12-10-23(11-13-24)22(25)16-29-15-19-5-7-20(28-3)8-6-19/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyBZIQHZSFWPPHBB-UHFFFAOYSA-N
XLogP3.79
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone (CID 4794051) is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone is CSc1ccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone?
The InChIKey is BZIQHZSFWPPHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S3/c1-17-4-9-21(18(2)14-17)30(26,27)24-12-10-23(11-13-24)22(25)16-29-15-19-5-7-20(28-3)8-6-19/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone?
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone has a molecular weight of 464.68 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 4794051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).