phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate

C18H21ClN2O3S — CID 8529702

IUPACphenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)(CCN1CCN(c2cccc(Cl)c2)CC1)Oc1ccccc1
InChIInChI=1S/C18H21ClN2O3S/c19-16-5-4-6-17(15-16)21-11-9-20(10-12-21)13-14-25(22,23)24-18-7-2-1-3-8-18/h1-8,15H,9-14H2
InChIKeyNWKWVANLEUBXPS-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.87
Rot. Bonds6

About phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate

phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate (PubChem CID 8529702) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate
PubChem CID8529702
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Namephenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)(CCN1CCN(c2cccc(Cl)c2)CC1)Oc1ccccc1
InChIInChI=1S/C18H21ClN2O3S/c19-16-5-4-6-17(15-16)21-11-9-20(10-12-21)13-14-25(22,23)24-18-7-2-1-3-8-18/h1-8,15H,9-14H2
InChIKeyNWKWVANLEUBXPS-UHFFFAOYSA-N
XLogP2.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate 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

phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate
CID 8528524
phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate
CID 8725059
1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(3-methoxyphenyl)piperazine
CID 38124942
phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate
CID 39747300
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945
oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate
CID 2829837
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium
CID 20756629
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738
phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate
CID 47535018
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate (CID 8529702) is phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate is O=S(=O)(CCN1CCN(c2cccc(Cl)c2)CC1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is NWKWVANLEUBXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c19-16-5-4-6-17(15-16)21-11-9-20(10-12-21)13-14-25(22,23)24-18-7-2-1-3-8-18/h1-8,15H,9-14H2.
What are the key properties of phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate?
phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 380.90 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 8529702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).