2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile

C18H16F3N3O4S2 — CID 24678225

IUPAC2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H16F3N3O4S2/c19-18(20,21)15-5-7-16(8-6-15)29(25,26)23-9-11-24(12-10-23)30(27,28)17-4-2-1-3-14(17)13-22/h1-8H,9-12H2
InChIKeyQJEDGHVNFIZOSA-UHFFFAOYSA-N
MW459.47 g/mol
LogP2.27
Rot. Bonds4

About 2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile

2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24678225) has the molecular formula C18H16F3N3O4S2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID24678225
Molecular FormulaC18H16F3N3O4S2
Molecular Weight459.47 g/mol
Exact Mass459.05
IUPAC Name2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H16F3N3O4S2/c19-18(20,21)15-5-7-16(8-6-15)29(25,26)23-9-11-24(12-10-23)30(27,28)17-4-2-1-3-14(17)13-22/h1-8H,9-12H2
InChIKeyQJEDGHVNFIZOSA-UHFFFAOYSA-N
XLogP2.27
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 51294854
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46099045
2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 17452952
2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678232
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 98404317
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 26440336
2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
CID 9255054
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile (CID 24678225) is 2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QJEDGHVNFIZOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S2/c19-18(20,21)15-5-7-16(8-6-15)29(25,26)23-9-11-24(12-10-23)30(27,28)17-4-2-1-3-14(17)13-22/h1-8H,9-12H2.
What are the key properties of 2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 459.47 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24678225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).