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

C14H16ClF3N3O2S+ — CID 8758003

IUPAC(2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESC[C@@H](C#N)[NH+]1CCN(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/p+1/t10-/m0/s1
InChIKeyKLJFJJWTJZZCJS-JTQLQIEISA-O
MW382.82 g/mol
LogP1.16
Rot. Bonds3

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

(2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile (PubChem CID 8758003) has the molecular formula C14H16ClF3N3O2S+ and a molecular weight of 382.82 g/mol. Its IUPAC name is (2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
PubChem CID8758003
Molecular FormulaC14H16ClF3N3O2S+
Molecular Weight382.82 g/mol
Exact Mass382.06
IUPAC Name(2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESC[C@@H](C#N)[NH+]1CCN(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/p+1/t10-/m0/s1
InChIKeyKLJFJJWTJZZCJS-JTQLQIEISA-O
XLogP1.16
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799262
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9349041
[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
N-[1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 17496034
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603010
(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 2114681
(3R)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962428
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
CID 174517761
9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3516792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of (2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile (CID 8758003) is (2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for (2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for (2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile is C[C@@H](C#N)[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of (2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The InChIKey is KLJFJJWTJZZCJS-JTQLQIEISA-O. 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/p+1/t10-/m0/s1.
What are the key properties of (2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile?
(2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile has a molecular weight of 382.82 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 8758003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).