4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline

C17H18ClF3N4O2S — CID 169172352

IUPAC4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline
SMILESCC1CN(c2cc(C(F)(F)F)cc(Cl)n2)CCN1S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C17H18ClF3N4O2S/c1-11-10-24(16-9-12(17(19,20)21)8-15(18)23-16)6-7-25(11)28(26,27)14-4-2-13(22)3-5-14/h2-5,8-9,11H,6-7,10,22H2,1H3
InChIKeyXGQTXKBQXWNROI-UHFFFAOYSA-N
MW434.87 g/mol
LogP3.24
Rot. Bonds3

About 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline

4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline (PubChem CID 169172352) has the molecular formula C17H18ClF3N4O2S and a molecular weight of 434.87 g/mol. Its IUPAC name is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline
PubChem CID169172352
Molecular FormulaC17H18ClF3N4O2S
Molecular Weight434.87 g/mol
Exact Mass434.08
IUPAC Name4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline
SMILESCC1CN(c2cc(C(F)(F)F)cc(Cl)n2)CCN1S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C17H18ClF3N4O2S/c1-11-10-24(16-9-12(17(19,20)21)8-15(18)23-16)6-7-25(11)28(26,27)14-4-2-13(22)3-5-14/h2-5,8-9,11H,6-7,10,22H2,1H3
InChIKeyXGQTXKBQXWNROI-UHFFFAOYSA-N
XLogP3.24
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one
CID 170161080
4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline
CID 21314935
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 87494212
2-chloro-6-[3-(methoxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 106588148
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 102716081
1-[1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 102716130
4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
CID 58925887
2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 115312519
CID 176590079
CID 176590079
1-(benzenesulfonyl)-2-methyl-4-phenylpiperazine
CID 110707939
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-piperazin-1-ylacetamide
CID 169172377
5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide
CID 169172410

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline?
The IUPAC name of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline (CID 169172352) is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline?
The canonical SMILES for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline is CC1CN(c2cc(C(F)(F)F)cc(Cl)n2)CCN1S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline?
The InChIKey is XGQTXKBQXWNROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2S/c1-11-10-24(16-9-12(17(19,20)21)8-15(18)23-16)6-7-25(11)28(26,27)14-4-2-13(22)3-5-14/h2-5,8-9,11H,6-7,10,22H2,1H3.
What are the key properties of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline?
4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline has a molecular weight of 434.87 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 169172352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).