6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline

C21H20F3N3O2S — CID 67959181

IUPAC6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline
SMILESCN1CCN(c2ccc3ncc(S(=O)(=O)c4ccccc4C(F)(F)F)cc3c2)CC1
InChIInChI=1S/C21H20F3N3O2S/c1-26-8-10-27(11-9-26)16-6-7-19-15(12-16)13-17(14-25-19)30(28,29)20-5-3-2-4-18(20)21(22,23)24/h2-7,12-14H,8-11H2,1H3
InChIKeyDSSMWGICXSPGFB-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.84
Rot. Bonds3

About 6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline

6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline (PubChem CID 67959181) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline
PubChem CID67959181
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline
SMILESCN1CCN(c2ccc3ncc(S(=O)(=O)c4ccccc4C(F)(F)F)cc3c2)CC1
InChIInChI=1S/C21H20F3N3O2S/c1-26-8-10-27(11-9-26)16-6-7-19-15(12-16)13-17(14-25-19)30(28,29)20-5-3-2-4-18(20)21(22,23)24/h2-7,12-14H,8-11H2,1H3
InChIKeyDSSMWGICXSPGFB-UHFFFAOYSA-N
XLogP3.84
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline (CID 67959181) is 6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline is CN1CCN(c2ccc3ncc(S(=O)(=O)c4ccccc4C(F)(F)F)cc3c2)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline?
The InChIKey is DSSMWGICXSPGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-26-8-10-27(11-9-26)16-6-7-19-15(12-16)13-17(14-25-19)30(28,29)20-5-3-2-4-18(20)21(22,23)24/h2-7,12-14H,8-11H2,1H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline?
6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline has a molecular weight of 435.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylquinoline is sourced from PubChem (CID 67959181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).