(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile

C15H17ClF3N3O2S — CID 8691006

IUPAC(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
SMILESC[C@H](C#N)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C15H17ClF3N3O2S/c1-11(9-20)10-21-4-6-22(7-5-21)25(23,24)14-8-12(15(17,18)19)2-3-13(14)16/h2-3,8,11H,4-7,10H2,1H3/t11-/m1/s1
InChIKeyPWRFJNXPIUSFGT-LLVKDONJSA-N
MW395.83 g/mol
LogP2.82
Rot. Bonds4

About (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile

(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile (PubChem CID 8691006) has the molecular formula C15H17ClF3N3O2S and a molecular weight of 395.83 g/mol. Its IUPAC name is (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
PubChem CID8691006
Molecular FormulaC15H17ClF3N3O2S
Molecular Weight395.83 g/mol
Exact Mass395.07
IUPAC Name(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
SMILESC[C@H](C#N)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C15H17ClF3N3O2S/c1-11(9-20)10-21-4-6-22(7-5-21)25(23,24)14-8-12(15(17,18)19)2-3-13(14)16/h2-3,8,11H,4-7,10H2,1H3/t11-/m1/s1
InChIKeyPWRFJNXPIUSFGT-LLVKDONJSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile (CID 8691006) is (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile is C[C@H](C#N)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is PWRFJNXPIUSFGT-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17ClF3N3O2S/c1-11(9-20)10-21-4-6-22(7-5-21)25(23,24)14-8-12(15(17,18)19)2-3-13(14)16/h2-3,8,11H,4-7,10H2,1H3/t11-/m1/s1.
What are the key properties of (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
(2S)-3-[4-[2-chloro-5-(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 (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 8691006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).