2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

C22H28N2O3S2 — CID 24819410

IUPAC2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3cc(C)ccc3C)CC2)c(C)c1
InChIInChI=1S/C22H28N2O3S2/c1-16-6-8-21(19(4)13-16)29(26,27)24-11-9-23(10-12-24)22(25)15-28-20-14-17(2)5-7-18(20)3/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyVYXAURZWQJYBKR-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.55
Rot. Bonds5

About 2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 24819410) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID24819410
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3cc(C)ccc3C)CC2)c(C)c1
InChIInChI=1S/C22H28N2O3S2/c1-16-6-8-21(19(4)13-16)29(26,27)24-11-9-23(10-12-24)22(25)15-28-20-14-17(2)5-7-18(20)3/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyVYXAURZWQJYBKR-UHFFFAOYSA-N
XLogP3.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 24819410) is 2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3cc(C)ccc3C)CC2)c(C)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is VYXAURZWQJYBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-16-6-8-21(19(4)13-16)29(26,27)24-11-9-23(10-12-24)22(25)15-28-20-14-17(2)5-7-18(20)3/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 432.61 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 24819410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).