[4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone

C24H30F2N2O6S2 — CID 69292805

IUPAC[4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone
SMILESCCS(=O)(=O)c1cc(F)c(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C24H30F2N2O6S2/c1-6-36(32,33)22-15-18(25)20(14-19(22)26)27-9-11-28(12-10-27)23(29)17-13-16(35(5,30)31)7-8-21(17)34-24(2,3)4/h7-8,13-15H,6,9-12H2,1-5H3
InChIKeyBPSPYSDGOIICGM-UHFFFAOYSA-N
MW544.64 g/mol
LogP3.30
Rot. Bonds6

About [4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone

[4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone (PubChem CID 69292805) has the molecular formula C24H30F2N2O6S2 and a molecular weight of 544.64 g/mol. Its IUPAC name is [4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone
PubChem CID69292805
Molecular FormulaC24H30F2N2O6S2
Molecular Weight544.64 g/mol
Exact Mass544.15
IUPAC Name[4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone
SMILESCCS(=O)(=O)c1cc(F)c(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C24H30F2N2O6S2/c1-6-36(32,33)22-15-18(25)20(14-19(22)26)27-9-11-28(12-10-27)23(29)17-13-16(35(5,30)31)7-8-21(17)34-24(2,3)4/h7-8,13-15H,6,9-12H2,1-5H3
InChIKeyBPSPYSDGOIICGM-UHFFFAOYSA-N
XLogP3.30
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 69290599
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 69292739
6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69290780
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide
CID 69290131
[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91083137
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
(2-chloro-5-methylsulfonylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415357

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone (CID 69292805) is [4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone is CCS(=O)(=O)c1cc(F)c(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)(C)C)CC2)cc1F.
What is the InChIKey of [4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone?
The InChIKey is BPSPYSDGOIICGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O6S2/c1-6-36(32,33)22-15-18(25)20(14-19(22)26)27-9-11-28(12-10-27)23(29)17-13-16(35(5,30)31)7-8-21(17)34-24(2,3)4/h7-8,13-15H,6,9-12H2,1-5H3.
What are the key properties of [4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone?
[4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone has a molecular weight of 544.64 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 69292805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).