1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone

C20H23FN2O3S2 — CID 7661858

IUPAC1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3F)CC2)c1
InChIInChI=1S/C20H23FN2O3S2/c1-15-7-8-16(2)19(13-15)28(25,26)23-11-9-22(10-12-23)20(24)14-27-18-6-4-3-5-17(18)21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXSGUJLAYSIOJPU-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone (PubChem CID 7661858) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
PubChem CID7661858
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3F)CC2)c1
InChIInChI=1S/C20H23FN2O3S2/c1-15-7-8-16(2)19(13-15)28(25,26)23-11-9-22(10-12-23)20(24)14-27-18-6-4-3-5-17(18)21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXSGUJLAYSIOJPU-UHFFFAOYSA-N
XLogP3.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone (CID 7661858) is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3F)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone?
The InChIKey is XSGUJLAYSIOJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c1-15-7-8-16(2)19(13-15)28(25,26)23-11-9-22(10-12-23)20(24)14-27-18-6-4-3-5-17(18)21/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone?
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone has a molecular weight of 422.55 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 7661858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).