5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one

C24H30F2N2O6S2 — CID 175467278

IUPAC5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
SMILESCC(C)(CCCOc1ccc(F)cc1F)C(=O)N1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H30F2N2O6S2/c1-24(2,11-4-16-34-22-10-5-18(25)17-21(22)26)23(29)27-12-14-28(15-13-27)36(32,33)20-8-6-19(7-9-20)35(3,30)31/h5-10,17H,4,11-16H2,1-3H3
InChIKeyZSBURWAOKHLKIM-UHFFFAOYSA-N
MW544.64 g/mol
LogP3.09
Rot. Bonds9

About 5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one

5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one (PubChem CID 175467278) has the molecular formula C24H30F2N2O6S2 and a molecular weight of 544.64 g/mol. Its IUPAC name is 5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
PubChem CID175467278
Molecular FormulaC24H30F2N2O6S2
Molecular Weight544.64 g/mol
Exact Mass544.15
IUPAC Name5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
SMILESCC(C)(CCCOc1ccc(F)cc1F)C(=O)N1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H30F2N2O6S2/c1-24(2,11-4-16-34-22-10-5-18(25)17-21(22)26)23(29)27-12-14-28(15-13-27)36(32,33)20-8-6-19(7-9-20)35(3,30)31/h5-10,17H,4,11-16H2,1-3H3
InChIKeyZSBURWAOKHLKIM-UHFFFAOYSA-N
XLogP3.09
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one (CID 175467278) is 5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one is CC(C)(CCCOc1ccc(F)cc1F)C(=O)N1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The InChIKey is ZSBURWAOKHLKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O6S2/c1-24(2,11-4-16-34-22-10-5-18(25)17-21(22)26)23(29)27-12-14-28(15-13-27)36(32,33)20-8-6-19(7-9-20)35(3,30)31/h5-10,17H,4,11-16H2,1-3H3.
What are the key properties of 5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one has a molecular weight of 544.64 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 175467278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).