1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine

C18H21FN2O6S3 — CID 25329772

IUPAC1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H21FN2O6S3/c1-28(22,23)16-7-8-17(18(13-16)29(2,24)25)20-9-11-21(12-10-20)30(26,27)15-5-3-14(19)4-6-15/h3-8,13H,9-12H2,1-2H3
InChIKeyKKKGFIOODFVKAK-UHFFFAOYSA-N
MW476.57 g/mol
LogP1.14
Rot. Bonds5

About 1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine

1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine (PubChem CID 25329772) has the molecular formula C18H21FN2O6S3 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine
PubChem CID25329772
Molecular FormulaC18H21FN2O6S3
Molecular Weight476.57 g/mol
Exact Mass476.05
IUPAC Name1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H21FN2O6S3/c1-28(22,23)16-7-8-17(18(13-16)29(2,24)25)20-9-11-21(12-10-20)30(26,27)15-5-3-14(19)4-6-15/h3-8,13H,9-12H2,1-2H3
InChIKeyKKKGFIOODFVKAK-UHFFFAOYSA-N
XLogP1.14
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
1-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 2995650
1-[2,4-bis(methylsulfonyl)phenyl]-4-ethylpiperidine
CID 56797131
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-ol
CID 22109063
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-(4-fluorophenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine
CID 3756255
1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one
CID 56809674
1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone
CID 118513757
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-(2-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451832
1-(2,4-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3807892
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine (CID 25329772) is 1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine is CS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine?
The InChIKey is KKKGFIOODFVKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O6S3/c1-28(22,23)16-7-8-17(18(13-16)29(2,24)25)20-9-11-21(12-10-20)30(26,27)15-5-3-14(19)4-6-15/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine?
1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine has a molecular weight of 476.57 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 25329772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).