4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile

C18H14F3N3O3S — CID 26558740

IUPAC4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C18H14F3N3O3S/c19-14-5-6-15(17(21)16(14)20)28(26,27)24-9-7-23(8-10-24)18(25)13-3-1-12(11-22)2-4-13/h1-6H,7-10H2
InChIKeyWJYYDCVZLWUSFR-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.12
Rot. Bonds3

About 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile

4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile (PubChem CID 26558740) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
PubChem CID26558740
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C18H14F3N3O3S/c19-14-5-6-15(17(21)16(14)20)28(26,27)24-9-7-23(8-10-24)18(25)13-3-1-12(11-22)2-4-13/h1-6H,7-10H2
InChIKeyWJYYDCVZLWUSFR-UHFFFAOYSA-N
XLogP2.12
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55754351
(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293291
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
(5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293314
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293300
4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330153
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26559281
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370192
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile (CID 26558740) is 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1.
What is the InChIKey of 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The InChIKey is WJYYDCVZLWUSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c19-14-5-6-15(17(21)16(14)20)28(26,27)24-9-7-23(8-10-24)18(25)13-3-1-12(11-22)2-4-13/h1-6H,7-10H2.
What are the key properties of 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile has a molecular weight of 409.39 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 26558740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).