1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine

C25H28N2O2S2 — CID 130406534

IUPAC1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccccc3Sc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C25H28N2O2S2/c1-19-8-11-22(12-9-19)31(28,29)27-16-14-26(15-17-27)23-6-4-5-7-25(23)30-24-13-10-20(2)18-21(24)3/h4-13,18H,14-17H2,1-3H3
InChIKeyLKSPPBSEMAFLTN-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.27
Rot. Bonds5

About 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 130406534) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID130406534
Molecular FormulaC25H28N2O2S2
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccccc3Sc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C25H28N2O2S2/c1-19-8-11-22(12-9-19)31(28,29)27-16-14-26(15-17-27)23-6-4-5-7-25(23)30-24-13-10-20(2)18-21(24)3/h4-13,18H,14-17H2,1-3H3
InChIKeyLKSPPBSEMAFLTN-UHFFFAOYSA-N
XLogP5.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine (CID 130406534) is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3Sc3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is LKSPPBSEMAFLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-19-8-11-22(12-9-19)31(28,29)27-16-14-26(15-17-27)23-6-4-5-7-25(23)30-24-13-10-20(2)18-21(24)3/h4-13,18H,14-17H2,1-3H3.
What are the key properties of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine?
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 452.65 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 130406534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).