(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine

C23H28F4N4O2S — CID 24906104

IUPAC(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C23H28F4N4O2S/c1-17-16-30(22-7-6-18(24)14-21(22)23(25,26)27)12-13-31(17)34(32,33)20-5-3-4-19(15-20)29-10-8-28(2)9-11-29/h3-7,14-15,17H,8-13,16H2,1-2H3/t17-/m1/s1
InChIKeyPFQSNLMKOAZFJQ-QGZVFWFLSA-N
MW500.56 g/mol
LogP3.50
Rot. Bonds4

About (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine (PubChem CID 24906104) has the molecular formula C23H28F4N4O2S and a molecular weight of 500.56 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine
PubChem CID24906104
Molecular FormulaC23H28F4N4O2S
Molecular Weight500.56 g/mol
Exact Mass500.19
IUPAC Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C23H28F4N4O2S/c1-17-16-30(22-7-6-18(24)14-21(22)23(25,26)27)12-13-31(17)34(32,33)20-5-3-4-19(15-20)29-10-8-28(2)9-11-29/h3-7,14-15,17H,8-13,16H2,1-2H3/t17-/m1/s1
InChIKeyPFQSNLMKOAZFJQ-QGZVFWFLSA-N
XLogP3.50
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Arylsulfonylpiperazine, 28
CID 44237029
1-[(4-Fluoro-3-methylphenyl)sulfonyl]-4-(2-methylphenyl)piperazine
CID 1259136
1-(2,6-Dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)sulfonyl]piperazine
CID 1262260
1-Benzenesulfonyl-4-o-tolyl-piperazine
CID 740952
(2R)-1-{[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 24906105
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-{[3-(4-isopropylpiperazin-1-yl)phenyl]sulfonyl}-2-methylpiperazine
CID 24906106
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[(3-piperazin-1-ylphenyl)sulfonyl]piperazine
CID 24906147
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[(3-pyrrolidin-1-ylphenyl)sulfonyl]piperazine
CID 24906148
1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidin-3-ol
CID 24906149
(3R)-1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidin-3-ol
CID 24906190
(3S)-1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidin-3-ol
CID 24906191
1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 24906194

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine?
The IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine (CID 24906104) is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine.
What is the SMILES notation for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine?
The canonical SMILES for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine?
The InChIKey is PFQSNLMKOAZFJQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28F4N4O2S/c1-17-16-30(22-7-6-18(24)14-21(22)23(25,26)27)12-13-31(17)34(32,33)20-5-3-4-19(15-20)29-10-8-28(2)9-11-29/h3-7,14-15,17H,8-13,16H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine?
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine has a molecular weight of 500.56 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 24906104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).