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

C15H18ClF3N3O2S+ — CID 8690991

IUPAC4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile
SMILESN#CCCC[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C15H17ClF3N3O2S/c16-13-4-3-12(15(17,18)19)11-14(13)25(23,24)22-9-7-21(8-10-22)6-2-1-5-20/h3-4,11H,1-2,6-10H2/p+1
InChIKeyAFEZQLJJBDWJTB-UHFFFAOYSA-O
MW396.84 g/mol
LogP1.55
Rot. Bonds5

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

4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile (PubChem CID 8690991) has the molecular formula C15H18ClF3N3O2S+ and a molecular weight of 396.84 g/mol. Its IUPAC name is 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile
PubChem CID8690991
Molecular FormulaC15H18ClF3N3O2S+
Molecular Weight396.84 g/mol
Exact Mass396.08
IUPAC Name4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile
SMILESN#CCCC[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C15H17ClF3N3O2S/c16-13-4-3-12(15(17,18)19)11-14(13)25(23,24)22-9-7-21(8-10-22)6-2-1-5-20/h3-4,11H,1-2,6-10H2/p+1
InChIKeyAFEZQLJJBDWJTB-UHFFFAOYSA-O
XLogP1.55
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile?
The IUPAC name of 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile (CID 8690991) is 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile is N#CCCC[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile?
The InChIKey is AFEZQLJJBDWJTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17ClF3N3O2S/c16-13-4-3-12(15(17,18)19)11-14(13)25(23,24)22-9-7-21(8-10-22)6-2-1-5-20/h3-4,11H,1-2,6-10H2/p+1.
What are the key properties of 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile?
4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile has a molecular weight of 396.84 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]butanenitrile is sourced from PubChem (CID 8690991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).