1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C18H20F3N3O2S — CID 9111459

IUPAC1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C18H20F3N3O2S/c1-13-3-4-14(2)16(11-13)27(25,26)24-9-7-23(8-10-24)17-6-5-15(12-22-17)18(19,20)21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMGBWEMUBZAMROC-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.23
Rot. Bonds3

About 1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 9111459) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID9111459
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C18H20F3N3O2S/c1-13-3-4-14(2)16(11-13)27(25,26)24-9-7-23(8-10-24)17-6-5-15(12-22-17)18(19,20)21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMGBWEMUBZAMROC-UHFFFAOYSA-N
XLogP3.23
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506533
2,5-dimethyl-N-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 31203636
1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 26943244
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline
CID 53052250
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921727
1-(4-ethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 29347792
3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyridazine
CID 122341489
3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpyrazol-1-yl)pyridazine
CID 121034214
6-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]tetrazolo[1,5-b]pyridazine
CID 16582332
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1484987
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 9111459) is 1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is MGBWEMUBZAMROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-13-3-4-14(2)16(11-13)27(25,26)24-9-7-23(8-10-24)17-6-5-15(12-22-17)18(19,20)21/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 399.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 9111459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).