[1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C21H24ClF3N5O3S+ — CID 54513109

IUPAC[1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)[N+]1(c2ccncc2Cl)CCNCC1
InChIInChI=1S/C21H24ClF3N5O3S/c22-18-15-27-6-5-19(18)30(13-7-26-8-14-30)20(31)28-9-11-29(12-10-28)34(32,33)17-3-1-16(2-4-17)21(23,24)25/h1-6,15,26H,7-14H2/q+1
InChIKeyLIHPHJSHPKOWRZ-UHFFFAOYSA-N
MW518.97 g/mol
LogP2.79
Rot. Bonds3

About [1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

[1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 54513109) has the molecular formula C21H24ClF3N5O3S+ and a molecular weight of 518.97 g/mol. Its IUPAC name is [1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID54513109
Molecular FormulaC21H24ClF3N5O3S+
Molecular Weight518.97 g/mol
Exact Mass518.12
IUPAC Name[1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)[N+]1(c2ccncc2Cl)CCNCC1
InChIInChI=1S/C21H24ClF3N5O3S/c22-18-15-27-6-5-19(18)30(13-7-26-8-14-30)20(31)28-9-11-29(12-10-28)34(32,33)17-3-1-16(2-4-17)21(23,24)25/h1-6,15,26H,7-14H2/q+1
InChIKeyLIHPHJSHPKOWRZ-UHFFFAOYSA-N
XLogP2.79
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
[3-(4-fluorophenyl)imidazol-4-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24515294
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558
(3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 44611961
N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8726849
pyridin-4-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4875578
pyrazin-2-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9496702
(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38078969
4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863698
7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 68890970
[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26112095

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 54513109) is [1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)[N+]1(c2ccncc2Cl)CCNCC1.
What is the InChIKey of [1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is LIHPHJSHPKOWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N5O3S/c22-18-15-27-6-5-19(18)30(13-7-26-8-14-30)20(31)28-9-11-29(12-10-28)34(32,33)17-3-1-16(2-4-17)21(23,24)25/h1-6,15,26H,7-14H2/q+1.
What are the key properties of [1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
[1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 518.97 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-pyridinyl)piperazin-1-ium-1-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 54513109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).