3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile

C19H18F3N3O3S — CID 32705328

IUPAC3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C19H18F3N3O3S/c20-19(21,22)28-17-4-6-18(7-5-17)29(26,27)25-10-8-24(9-11-25)14-16-3-1-2-15(12-16)13-23/h1-7,12H,8-11,14H2
InChIKeySDNGYFSQLWPTAZ-UHFFFAOYSA-N
MW425.43 g/mol
LogP2.96
Rot. Bonds5

About 3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile

3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 32705328) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
PubChem CID32705328
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C19H18F3N3O3S/c20-19(21,22)28-17-4-6-18(7-5-17)29(26,27)25-10-8-24(9-11-25)14-16-3-1-2-15(12-16)13-23/h1-7,12H,8-11,14H2
InChIKeySDNGYFSQLWPTAZ-UHFFFAOYSA-N
XLogP2.96
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55922548
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 31774817
1-(thiophen-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 17422638
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 24736441
4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 91800813
5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083318
1-(4-ethoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 17338187
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 8746856

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile (CID 32705328) is 3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is SDNGYFSQLWPTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c20-19(21,22)28-17-4-6-18(7-5-17)29(26,27)25-10-8-24(9-11-25)14-16-3-1-2-15(12-16)13-23/h1-7,12H,8-11,14H2.
What are the key properties of 3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile?
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 425.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 32705328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).