(2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile

C14H15ClF3N3O2S — CID 8758006

IUPAC(2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@H](C#N)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H15ClF3N3O2S/c1-10(9-19)20-4-6-21(7-5-20)24(22,23)13-8-11(14(16,17)18)2-3-12(13)15/h2-3,8,10H,4-7H2,1H3/t10-/m1/s1
InChIKeyKLJFJJWTJZZCJS-SNVBAGLBSA-N
MW381.81 g/mol
LogP2.58
Rot. Bonds3

About (2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile

(2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 8758006) has the molecular formula C14H15ClF3N3O2S and a molecular weight of 381.81 g/mol. Its IUPAC name is (2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
PubChem CID8758006
Molecular FormulaC14H15ClF3N3O2S
Molecular Weight381.81 g/mol
Exact Mass381.05
IUPAC Name(2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@H](C#N)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H15ClF3N3O2S/c1-10(9-19)20-4-6-21(7-5-20)24(22,23)13-8-11(14(16,17)18)2-3-12(13)15/h2-3,8,10H,4-7H2,1H3/t10-/m1/s1
InChIKeyKLJFJJWTJZZCJS-SNVBAGLBSA-N
XLogP2.58
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of (2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile (CID 8758006) is (2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for (2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for (2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile is C[C@H](C#N)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of (2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is KLJFJJWTJZZCJS-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15ClF3N3O2S/c1-10(9-19)20-4-6-21(7-5-20)24(22,23)13-8-11(14(16,17)18)2-3-12(13)15/h2-3,8,10H,4-7H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
(2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 381.81 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 8758006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).