[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate

C22H24F2N2O6S — CID 25162314

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccc3OC(F)F)CC2)c(C)c1
InChIInChI=1S/C22H24F2N2O6S/c1-15-7-8-19(16(2)13-15)33(29,30)26-11-9-25(10-12-26)20(27)14-31-21(28)17-5-3-4-6-18(17)32-22(23)24/h3-8,13,22H,9-12,14H2,1-2H3
InChIKeyTYEXNSPMAAHJCX-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.59
Rot. Bonds7

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate (PubChem CID 25162314) has the molecular formula C22H24F2N2O6S and a molecular weight of 482.51 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
PubChem CID25162314
Molecular FormulaC22H24F2N2O6S
Molecular Weight482.51 g/mol
Exact Mass482.13
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccc3OC(F)F)CC2)c(C)c1
InChIInChI=1S/C22H24F2N2O6S/c1-15-7-8-19(16(2)13-15)33(29,30)26-11-9-25(10-12-26)20(27)14-31-21(28)17-5-3-4-6-18(17)32-22(23)24/h3-8,13,22H,9-12,14H2,1-2H3
InChIKeyTYEXNSPMAAHJCX-UHFFFAOYSA-N
XLogP2.59
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate (CID 25162314) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccc3OC(F)F)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The InChIKey is TYEXNSPMAAHJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O6S/c1-15-7-8-19(16(2)13-15)33(29,30)26-11-9-25(10-12-26)20(27)14-31-21(28)17-5-3-4-6-18(17)32-22(23)24/h3-8,13,22H,9-12,14H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate has a molecular weight of 482.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 25162314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).