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

C20H24N2O3S2 — CID 7661857

IUPAC1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O3S2/c1-16-8-9-17(2)19(14-16)27(24,25)22-12-10-21(11-13-22)20(23)15-26-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyHNEIQRBRVSKWMJ-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.93
Rot. Bonds5

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

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 7661857) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID7661857
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O3S2/c1-16-8-9-17(2)19(14-16)27(24,25)22-12-10-21(11-13-22)20(23)15-26-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyHNEIQRBRVSKWMJ-UHFFFAOYSA-N
XLogP2.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.93
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-phenylsulfanylethanone?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone (CID 7661857) is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is HNEIQRBRVSKWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-16-8-9-17(2)19(14-16)27(24,25)22-12-10-21(11-13-22)20(23)15-26-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 404.56 g/mol, XLogP of 2.93, 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-phenylsulfanylethanone is sourced from PubChem (CID 7661857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).