5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride

C12H13ClF3N3O2S — CID 120999057

IUPAC5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O2S.ClH/c13-12(14,15)11-2-1-10(7-9(11)8-16)21(19,20)18-5-3-17-4-6-18;/h1-2,7,17H,3-6H2;1H
InChIKeyHNMNPYOTOJCFFJ-UHFFFAOYSA-N
MW355.77 g/mol
LogP1.59
Rot. Bonds2

About 5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride

5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 120999057) has the molecular formula C12H13ClF3N3O2S and a molecular weight of 355.77 g/mol. Its IUPAC name is 5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID120999057
Molecular FormulaC12H13ClF3N3O2S
Molecular Weight355.77 g/mol
Exact Mass355.04
IUPAC Name5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O2S.ClH/c13-12(14,15)11-2-1-10(7-9(11)8-16)21(19,20)18-5-3-17-4-6-18;/h1-2,7,17H,3-6H2;1H
InChIKeyHNMNPYOTOJCFFJ-UHFFFAOYSA-N
XLogP1.59
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
CID 63287823
1-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2452153
5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
CID 119963361
5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120998766
2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
CID 115752147
3-cyano-N-piperidin-4-yl-4-(trifluoromethyl)benzenesulfonamide
CID 120998884
5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120998953
4-(1,3-thiazolidin-3-ylsulfonyl)-2-(trifluoromethyl)benzonitrile
CID 71975014
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999573
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 119961697

Frequently Asked Questions

What is the IUPAC name of 5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (CID 120999057) is 5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is Cl.N#Cc1cc(S(=O)(=O)N2CCNCC2)ccc1C(F)(F)F.
What is the InChIKey of 5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is HNMNPYOTOJCFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S.ClH/c13-12(14,15)11-2-1-10(7-9(11)8-16)21(19,20)18-5-3-17-4-6-18;/h1-2,7,17H,3-6H2;1H.
What are the key properties of 5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 355.77 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 120999057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).