(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile

C13H16ClFN3O2S+ — CID 9349041

IUPAC(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESC[C@H](C#N)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H15ClFN3O2S/c1-10(9-16)17-4-6-18(7-5-17)21(19,20)11-2-3-13(15)12(14)8-11/h2-3,8,10H,4-7H2,1H3/p+1/t10-/m1/s1
InChIKeyDKRZYVUBZSTGGF-SNVBAGLBSA-O
MW332.81 g/mol
LogP0.28
Rot. Bonds3

About (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile

(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile (PubChem CID 9349041) has the molecular formula C13H16ClFN3O2S+ and a molecular weight of 332.81 g/mol. Its IUPAC name is (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
PubChem CID9349041
Molecular FormulaC13H16ClFN3O2S+
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESC[C@H](C#N)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H15ClFN3O2S/c1-10(9-16)17-4-6-18(7-5-17)21(19,20)11-2-3-13(15)12(14)8-11/h2-3,8,10H,4-7H2,1H3/p+1/t10-/m1/s1
InChIKeyDKRZYVUBZSTGGF-SNVBAGLBSA-O
XLogP0.28
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8747120
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile
CID 8743070
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9349031
(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710855
4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3872116
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
(2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8758003
2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile
CID 55208345
(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8746787
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile (CID 9349041) is (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile is C[C@H](C#N)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The InChIKey is DKRZYVUBZSTGGF-SNVBAGLBSA-O. The full InChI is InChI=1S/C13H15ClFN3O2S/c1-10(9-16)17-4-6-18(7-5-17)21(19,20)11-2-3-13(15)12(14)8-11/h2-3,8,10H,4-7H2,1H3/p+1/t10-/m1/s1.
What are the key properties of (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile has a molecular weight of 332.81 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 9349041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).