1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone

C22H26N2O4S2 — CID 4798382

IUPAC1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C22H26N2O4S2/c1-16-4-7-20(14-17(16)2)29-15-22(26)23-10-12-24(13-11-23)30(27,28)21-8-5-19(6-9-21)18(3)25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyLWFMHDQYLXSUTJ-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.13
Rot. Bonds6

About 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone

1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone (PubChem CID 4798382) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone
PubChem CID4798382
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C22H26N2O4S2/c1-16-4-7-20(14-17(16)2)29-15-22(26)23-10-12-24(13-11-23)30(27,28)21-8-5-19(6-9-21)18(3)25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyLWFMHDQYLXSUTJ-UHFFFAOYSA-N
XLogP3.13
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone?
The IUPAC name of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone (CID 4798382) is 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone?
The InChIKey is LWFMHDQYLXSUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-16-4-7-20(14-17(16)2)29-15-22(26)23-10-12-24(13-11-23)30(27,28)21-8-5-19(6-9-21)18(3)25/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone?
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone has a molecular weight of 446.59 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)sulfanylethanone is sourced from PubChem (CID 4798382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).