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

C19H17ClF3N3O2S — CID 112799262

IUPAC2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H17ClF3N3O2S/c20-16-7-6-15(19(21,22)23)12-18(16)29(27,28)26-10-8-25(9-11-26)17(13-24)14-4-2-1-3-5-14/h1-7,12,17H,8-11H2
InChIKeyBUHOXEHEDBQUPS-UHFFFAOYSA-N
MW443.88 g/mol
LogP3.93
Rot. Bonds4

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

2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile (PubChem CID 112799262) has the molecular formula C19H17ClF3N3O2S and a molecular weight of 443.88 g/mol. Its IUPAC name is 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile
PubChem CID112799262
Molecular FormulaC19H17ClF3N3O2S
Molecular Weight443.88 g/mol
Exact Mass443.07
IUPAC Name2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H17ClF3N3O2S/c20-16-7-6-15(19(21,22)23)12-18(16)29(27,28)26-10-8-25(9-11-26)17(13-24)14-4-2-1-3-5-14/h1-7,12,17H,8-11H2
InChIKeyBUHOXEHEDBQUPS-UHFFFAOYSA-N
XLogP3.93
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8758003
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 112799265
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799273
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27562671
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazetidin-3-ol
CID 63105321
2-chloro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 2412388
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 4993923

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile (CID 112799262) is 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile is N#CC(c1ccccc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is BUHOXEHEDBQUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2S/c20-16-7-6-15(19(21,22)23)12-18(16)29(27,28)26-10-8-25(9-11-26)17(13-24)14-4-2-1-3-5-14/h1-7,12,17H,8-11H2.
What are the key properties of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile?
2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 443.88 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 112799262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).