(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile

C15H18F3N3O2S — CID 8689830

IUPAC(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@@H](C#N)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F3N3O2S/c1-12(10-19)11-20-6-8-21(9-7-20)24(22,23)14-5-3-2-4-13(14)15(16,17)18/h2-5,12H,6-9,11H2,1H3/t12-/m0/s1
InChIKeyHPRBRTIHVYDSDJ-LBPRGKRZSA-N
MW361.39 g/mol
LogP2.17
Rot. Bonds4

About (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile

(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 8689830) has the molecular formula C15H18F3N3O2S and a molecular weight of 361.39 g/mol. Its IUPAC name is (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
PubChem CID8689830
Molecular FormulaC15H18F3N3O2S
Molecular Weight361.39 g/mol
Exact Mass361.11
IUPAC Name(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@@H](C#N)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F3N3O2S/c1-12(10-19)11-20-6-8-21(9-7-20)24(22,23)14-5-3-2-4-13(14)15(16,17)18/h2-5,12H,6-9,11H2,1H3/t12-/m0/s1
InChIKeyHPRBRTIHVYDSDJ-LBPRGKRZSA-N
XLogP2.17
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8690526
N-[(2R)-3-methylbutan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553864
N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8749052
1-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30990917
(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8819224
1-(4-chlorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 42909793
4-[[(1S)-1-(3-methoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzonitrile
CID 98333518
2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17399192
(2S)-N-propyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493459
3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile
CID 82020251
(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689855
3-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 51245976

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile (CID 8689830) is (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile is C[C@@H](C#N)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is HPRBRTIHVYDSDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18F3N3O2S/c1-12(10-19)11-20-6-8-21(9-7-20)24(22,23)14-5-3-2-4-13(14)15(16,17)18/h2-5,12H,6-9,11H2,1H3/t12-/m0/s1.
What are the key properties of (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 361.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 8689830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).