1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

C17H18F3N3O2S — CID 1484979

IUPAC1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H18F3N3O2S/c1-13-4-6-14(7-5-13)26(24,25)23-11-9-22(10-12-23)16-15(17(18,19)20)3-2-8-21-16/h2-8H,9-12H2,1H3
InChIKeyPGMPDMZVWJUNQO-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.92
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 1484979) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID1484979
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H18F3N3O2S/c1-13-4-6-14(7-5-13)26(24,25)23-11-9-22(10-12-23)16-15(17(18,19)20)3-2-8-21-16/h2-8H,9-12H2,1H3
InChIKeyPGMPDMZVWJUNQO-UHFFFAOYSA-N
XLogP2.92
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (CID 1484979) is 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is PGMPDMZVWJUNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-13-4-6-14(7-5-13)26(24,25)23-11-9-22(10-12-23)16-15(17(18,19)20)3-2-8-21-16/h2-8H,9-12H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 385.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 1484979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).