3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid

C14H19N3O3S — CID 54529486

IUPAC3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid
SMILESN#Cc1ccccc1N1CCN(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C14H19N3O3S/c15-12-13-4-1-2-5-14(13)17-9-7-16(8-10-17)6-3-11-21(18,19)20/h1-2,4-5H,3,6-11H2,(H,18,19,20)
InChIKeyYVMMURNRIJWAJZ-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.96
Rot. Bonds5

About 3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid

3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid (PubChem CID 54529486) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid
PubChem CID54529486
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid
SMILESN#Cc1ccccc1N1CCN(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C14H19N3O3S/c15-12-13-4-1-2-5-14(13)17-9-7-16(8-10-17)6-3-11-21(18,19)20/h1-2,4-5H,3,6-11H2,(H,18,19,20)
InChIKeyYVMMURNRIJWAJZ-UHFFFAOYSA-N
XLogP0.96
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-cyanophenyl)piperazin-1-yl]butanamide
CID 68545719
6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid
CID 69145059
2-[4-(2-cyanoethyl)piperazin-1-yl]benzonitrile
CID 117028312
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62923979
2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile
CID 15788940
2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile;hydrochloride
CID 52942946
3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid
CID 158412832
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915
2-morpholin-4-ylbenzonitrile
CID 2737012
2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile
CID 44515237

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid (CID 54529486) is 3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid is N#Cc1ccccc1N1CCN(CCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid?
The InChIKey is YVMMURNRIJWAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c15-12-13-4-1-2-5-14(13)17-9-7-16(8-10-17)6-3-11-21(18,19)20/h1-2,4-5H,3,6-11H2,(H,18,19,20).
What are the key properties of 3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid?
3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid has a molecular weight of 309.39 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 54529486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).