3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile

C14H16ClF3N3O2S+ — CID 8758009

IUPAC3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESN#CCC[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H15ClF3N3O2S/c15-12-3-2-11(14(16,17)18)10-13(12)24(22,23)21-8-6-20(7-9-21)5-1-4-19/h2-3,10H,1,5-9H2/p+1
InChIKeyXAAMWKDTGDHTBG-UHFFFAOYSA-O
MW382.82 g/mol
LogP1.16
Rot. Bonds4

About 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile

3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile (PubChem CID 8758009) has the molecular formula C14H16ClF3N3O2S+ and a molecular weight of 382.82 g/mol. Its IUPAC name is 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
PubChem CID8758009
Molecular FormulaC14H16ClF3N3O2S+
Molecular Weight382.82 g/mol
Exact Mass382.06
IUPAC Name3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESN#CCC[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H15ClF3N3O2S/c15-12-3-2-11(14(16,17)18)10-13(12)24(22,23)21-8-6-20(7-9-21)5-1-4-19/h2-3,10H,1,5-9H2/p+1
InChIKeyXAAMWKDTGDHTBG-UHFFFAOYSA-O
XLogP1.16
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile (CID 8758009) is 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile is N#CCC[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The InChIKey is XAAMWKDTGDHTBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15ClF3N3O2S/c15-12-3-2-11(14(16,17)18)10-13(12)24(22,23)21-8-6-20(7-9-21)5-1-4-19/h2-3,10H,1,5-9H2/p+1.
What are the key properties of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile?
3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile has a molecular weight of 382.82 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 8758009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).