(2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine

C20H26FN3O2S — CID 44564976

IUPAC(2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
SMILESCC(F)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)C[C@H]2C)cc1
InChIInChI=1S/C20H26FN3O2S/c1-16-15-23(12-9-18-7-10-22-11-8-18)13-14-24(16)27(25,26)20-5-3-19(4-6-20)17(2)21/h3-8,10-11,16-17H,9,12-15H2,1-2H3/t16-,17?/m1/s1
InChIKeyGXBKOWOGUVVAOL-TZHYSIJRSA-N
MW391.51 g/mol
LogP3.05
Rot. Bonds6

About (2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine

(2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine (PubChem CID 44564976) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is (2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine.

Molecular Properties

Compound Name(2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
PubChem CID44564976
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name(2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
SMILESCC(F)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)C[C@H]2C)cc1
InChIInChI=1S/C20H26FN3O2S/c1-16-15-23(12-9-18-7-10-22-11-8-18)13-14-24(16)27(25,26)20-5-3-19(4-6-20)17(2)21/h3-8,10-11,16-17H,9,12-15H2,1-2H3/t16-,17?/m1/s1
InChIKeyGXBKOWOGUVVAOL-TZHYSIJRSA-N
XLogP3.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
The IUPAC name of (2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine (CID 44564976) is (2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine.
What is the SMILES notation for (2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
The canonical SMILES for (2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine is CC(F)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)C[C@H]2C)cc1.
What is the InChIKey of (2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
The InChIKey is GXBKOWOGUVVAOL-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c1-16-15-23(12-9-18-7-10-22-11-8-18)13-14-24(16)27(25,26)20-5-3-19(4-6-20)17(2)21/h3-8,10-11,16-17H,9,12-15H2,1-2H3/t16-,17?/m1/s1.
What are the key properties of (2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
(2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine has a molecular weight of 391.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1-fluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine is sourced from PubChem (CID 44564976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).