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

C25H25FN2O5S2 — CID 11854550

IUPAC[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C25H25FN2O5S2/c1-34(30,31)19-8-10-21(18-6-4-3-5-7-18)22(16-19)25(29)28-14-12-27(13-15-28)24-11-9-20(17-23(24)26)35(2,32)33/h3-11,16-17H,12-15H2,1-2H3
InChIKeyCDDNTKMGFOAWQC-UHFFFAOYSA-N
MW516.62 g/mol
LogP3.26
Rot. Bonds5

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

[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone (PubChem CID 11854550) has the molecular formula C25H25FN2O5S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
PubChem CID11854550
Molecular FormulaC25H25FN2O5S2
Molecular Weight516.62 g/mol
Exact Mass516.12
IUPAC Name[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C25H25FN2O5S2/c1-34(30,31)19-8-10-21(18-6-4-3-5-7-18)22(16-19)25(29)28-14-12-27(13-15-28)24-11-9-20(17-23(24)26)35(2,32)33/h3-11,16-17H,12-15H2,1-2H3
InChIKeyCDDNTKMGFOAWQC-UHFFFAOYSA-N
XLogP3.26
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Gsk575594A
CID 59822766
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2438347
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2531485
1-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10001441
1-(2-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10319221
3-Fluoro-4-(4-(4-(methylsulfonyl)biphenylcarbonyl)piperazin-1-yl)benzonitrile
CID 11202082
(4''-Fluoro-4-(methylsulfonyl)biphenyl-2-yl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11214321
(4-(Methylsulfonyl)biphenyl-2-yl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11248803
(2-Cyclohexyl-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11294866
1-(3-Fluoro-4-(4-(2-(isopropylthio)-5-(methylsulfonyl)benzoyl)piperazin-1-yl)phenyl)ethanone
CID 11518581
(E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049712
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 15049713

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
The IUPAC name of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone (CID 11854550) is [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone.
What is the SMILES notation for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
The canonical SMILES for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1.
What is the InChIKey of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
The InChIKey is CDDNTKMGFOAWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5S2/c1-34(30,31)19-8-10-21(18-6-4-3-5-7-18)22(16-19)25(29)28-14-12-27(13-15-28)24-11-9-20(17-23(24)26)35(2,32)33/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone has a molecular weight of 516.62 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone is sourced from PubChem (CID 11854550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).