1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine

C18H20F2N2O2S — CID 16645726

IUPAC1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20F2N2O2S/c1-25(23,24)22-12-10-21(11-13-22)18(14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-9,18H,10-13H2,1H3
InChIKeyBKFHBJNRNDNFJP-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.63
Rot. Bonds4

About 1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine

1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine (PubChem CID 16645726) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine
PubChem CID16645726
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20F2N2O2S/c1-25(23,24)22-12-10-21(11-13-22)18(14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-9,18H,10-13H2,1H3
InChIKeyBKFHBJNRNDNFJP-UHFFFAOYSA-N
XLogP2.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine (CID 16645726) is 1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
The InChIKey is BKFHBJNRNDNFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c1-25(23,24)22-12-10-21(11-13-22)18(14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-9,18H,10-13H2,1H3.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine has a molecular weight of 366.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 16645726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).