(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile

C15H17ClF3N3O2S — CID 8690526

IUPAC(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17ClF3N3O2S/c1-11(9-20)10-21-4-6-22(7-5-21)25(23,24)12-2-3-14(16)13(8-12)15(17,18)19/h2-3,8,11H,4-7,10H2,1H3/t11-/m0/s1
InChIKeyIPTXFGKCRYZXOC-NSHDSACASA-N
MW395.83 g/mol
LogP2.82
Rot. Bonds4

About (2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile

(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile (PubChem CID 8690526) has the molecular formula C15H17ClF3N3O2S and a molecular weight of 395.83 g/mol. Its IUPAC name is (2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
PubChem CID8690526
Molecular FormulaC15H17ClF3N3O2S
Molecular Weight395.83 g/mol
Exact Mass395.07
IUPAC Name(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17ClF3N3O2S/c1-11(9-20)10-21-4-6-22(7-5-21)25(23,24)12-2-3-14(16)13(8-12)15(17,18)19/h2-3,8,11H,4-7,10H2,1H3/t11-/m0/s1
InChIKeyIPTXFGKCRYZXOC-NSHDSACASA-N
XLogP2.82
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8819224
(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 8689830
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27635164
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 2471662
(2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8694796
4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686570
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752
1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 46631714
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 27185213
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 33220676
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
CID 46633503

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of (2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile (CID 8690526) is (2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for (2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for (2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile is C[C@@H](C#N)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is IPTXFGKCRYZXOC-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClF3N3O2S/c1-11(9-20)10-21-4-6-22(7-5-21)25(23,24)12-2-3-14(16)13(8-12)15(17,18)19/h2-3,8,11H,4-7,10H2,1H3/t11-/m0/s1.
What are the key properties of (2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 395.83 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 8690526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).