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

C15H18ClF3N3O2S+ — CID 8691005

IUPAC(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
SMILESC[C@H](C#N)C[NH+]1CCN(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/p+1/t11-/m1/s1
InChIKeyPWRFJNXPIUSFGT-LLVKDONJSA-O
MW396.84 g/mol
LogP1.41
Rot. Bonds4

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

(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile (PubChem CID 8691005) has the molecular formula C15H18ClF3N3O2S+ and a molecular weight of 396.84 g/mol. Its IUPAC name is (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
PubChem CID8691005
Molecular FormulaC15H18ClF3N3O2S+
Molecular Weight396.84 g/mol
Exact Mass396.08
IUPAC Name(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
SMILESC[C@H](C#N)C[NH+]1CCN(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/p+1/t11-/m1/s1
InChIKeyPWRFJNXPIUSFGT-LLVKDONJSA-O
XLogP1.41
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile (CID 8691005) is (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile is C[C@H](C#N)C[NH+]1CCN(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-ium-1-yl]-2-methylpropanenitrile?
The InChIKey is PWRFJNXPIUSFGT-LLVKDONJSA-O. 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/p+1/t11-/m1/s1.
What are the key properties of (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
(2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile has a molecular weight of 396.84 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 8691005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).