[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone

C25H24F2N2O6S2 — CID 91177987

IUPAC[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3)CC2)c(F)c1
InChIInChI=1S/C25H24F2N2O6S2/c1-36(31,32)19-8-10-24(35-18-5-3-17(26)4-6-18)21(15-19)25(30)29-13-11-28(12-14-29)23-9-7-20(16-22(23)27)37(2,33)34/h3-10,15-16H,11-14H2,1-2H3
InChIKeyRNGZGDPFYXPWHG-UHFFFAOYSA-N
MW550.61 g/mol
LogP3.53
Rot. Bonds6

About [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone

[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone (PubChem CID 91177987) has the molecular formula C25H24F2N2O6S2 and a molecular weight of 550.61 g/mol. Its IUPAC name is [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
PubChem CID91177987
Molecular FormulaC25H24F2N2O6S2
Molecular Weight550.61 g/mol
Exact Mass550.10
IUPAC Name[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3)CC2)c(F)c1
InChIInChI=1S/C25H24F2N2O6S2/c1-36(31,32)19-8-10-24(35-18-5-3-17(26)4-6-18)21(15-19)25(30)29-13-11-28(12-14-29)23-9-7-20(16-22(23)27)37(2,33)34/h3-10,15-16H,11-14H2,1-2H3
InChIKeyRNGZGDPFYXPWHG-UHFFFAOYSA-N
XLogP3.53
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91083137
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide
CID 69290131
1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 69292739
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
CID 59822703
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822742
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
[4-[4-(1-ethoxyethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822782

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone (CID 91177987) is [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3)CC2)c(F)c1.
What is the InChIKey of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone?
The InChIKey is RNGZGDPFYXPWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O6S2/c1-36(31,32)19-8-10-24(35-18-5-3-17(26)4-6-18)21(15-19)25(30)29-13-11-28(12-14-29)23-9-7-20(16-22(23)27)37(2,33)34/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone?
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone has a molecular weight of 550.61 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 91177987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).