1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine

C33H36N2OS — CID 151384985

IUPAC1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine
SMILESCc1ccc(Cc2ccccc2N2CCN(c3ccccc3S(=O)c3ccc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C33H36N2OS/c1-24-13-15-28(26(3)21-24)23-29-9-5-6-10-30(29)34-17-19-35(20-18-34)31-11-7-8-12-33(31)37(36)32-16-14-25(2)22-27(32)4/h5-16,21-22H,17-20,23H2,1-4H3
InChIKeyOTFGGERNGYXWIH-UHFFFAOYSA-N
MW508.73 g/mol
LogP7.00
Rot. Bonds6

About 1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine

1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine (PubChem CID 151384985) has the molecular formula C33H36N2OS and a molecular weight of 508.73 g/mol. Its IUPAC name is 1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine.

Molecular Properties

Compound Name1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine
PubChem CID151384985
Molecular FormulaC33H36N2OS
Molecular Weight508.73 g/mol
Exact Mass508.25
IUPAC Name1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine
SMILESCc1ccc(Cc2ccccc2N2CCN(c3ccccc3S(=O)c3ccc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C33H36N2OS/c1-24-13-15-28(26(3)21-24)23-29-9-5-6-10-30(29)34-17-19-35(20-18-34)31-11-7-8-12-33(31)37(36)32-16-14-25(2)22-27(32)4/h5-16,21-22H,17-20,23H2,1-4H3
InChIKeyOTFGGERNGYXWIH-UHFFFAOYSA-N
XLogP7.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine?
The IUPAC name of 1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine (CID 151384985) is 1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine.
What is the SMILES notation for 1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine?
The canonical SMILES for 1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine is Cc1ccc(Cc2ccccc2N2CCN(c3ccccc3S(=O)c3ccc(C)cc3C)CC2)c(C)c1.
What is the InChIKey of 1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine?
The InChIKey is OTFGGERNGYXWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2OS/c1-24-13-15-28(26(3)21-24)23-29-9-5-6-10-30(29)34-17-19-35(20-18-34)31-11-7-8-12-33(31)37(36)32-16-14-25(2)22-27(32)4/h5-16,21-22H,17-20,23H2,1-4H3.
What are the key properties of 1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine?
1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine has a molecular weight of 508.73 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-dimethylphenyl)methyl]phenyl]-4-[2-(2,4-dimethylphenyl)sulfinylphenyl]piperazine is sourced from PubChem (CID 151384985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).