2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile

C13H14F3N3O2S — CID 51294854

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H14F3N3O2S/c14-13(15,16)10-18-5-7-19(8-6-18)22(20,21)12-4-2-1-3-11(12)9-17/h1-4H,5-8,10H2
InChIKeyJVRMJKMJWSPJPY-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.43
Rot. Bonds3

About 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 51294854) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID51294854
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H14F3N3O2S/c14-13(15,16)10-18-5-7-19(8-6-18)22(20,21)12-4-2-1-3-11(12)9-17/h1-4H,5-8,10H2
InChIKeyJVRMJKMJWSPJPY-UHFFFAOYSA-N
XLogP1.43
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline
CID 61114608
2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
CID 9255054
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678225
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
1-[(2-chloro-3-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 61051712
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 9286817
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9286824

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 51294854) is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is JVRMJKMJWSPJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c14-13(15,16)10-18-5-7-19(8-6-18)22(20,21)12-4-2-1-3-11(12)9-17/h1-4H,5-8,10H2.
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 333.34 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 51294854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).