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

C15H17ClF3N3O2S — CID 8690992

IUPAC4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(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
InChIKeyAFEZQLJJBDWJTB-UHFFFAOYSA-N
MW395.83 g/mol
LogP2.97
Rot. Bonds5

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

4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile (PubChem CID 8690992) has the molecular formula C15H17ClF3N3O2S and a molecular weight of 395.83 g/mol. Its IUPAC name is 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile
PubChem CID8690992
Molecular FormulaC15H17ClF3N3O2S
Molecular Weight395.83 g/mol
Exact Mass395.07
IUPAC Name4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(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
InChIKeyAFEZQLJJBDWJTB-UHFFFAOYSA-N
XLogP2.97
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-yl]butanenitrile?
The IUPAC name of 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile (CID 8690992) is 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile is N#CCCCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile?
The InChIKey is AFEZQLJJBDWJTB-UHFFFAOYSA-N. 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.
What are the key properties of 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile?
4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile has a molecular weight of 395.83 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butanenitrile is sourced from PubChem (CID 8690992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).