4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine

C14H20ClFN2O2S — CID 79177458

IUPAC4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(CCl)cc2F)CC1C
InChIInChI=1S/C14H20ClFN2O2S/c1-3-17-6-7-18(10-11(17)2)21(19,20)14-5-4-12(9-15)8-13(14)16/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyDPUMAAMRDWCMSB-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.28
Rot. Bonds4

About 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine

4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine (PubChem CID 79177458) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine
PubChem CID79177458
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(CCl)cc2F)CC1C
InChIInChI=1S/C14H20ClFN2O2S/c1-3-17-6-7-18(10-11(17)2)21(19,20)14-5-4-12(9-15)8-13(14)16/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyDPUMAAMRDWCMSB-UHFFFAOYSA-N
XLogP2.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine?
The IUPAC name of 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine (CID 79177458) is 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine.
What is the SMILES notation for 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine?
The canonical SMILES for 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine is CCN1CCN(S(=O)(=O)c2ccc(CCl)cc2F)CC1C.
What is the InChIKey of 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine?
The InChIKey is DPUMAAMRDWCMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-3-17-6-7-18(10-11(17)2)21(19,20)14-5-4-12(9-15)8-13(14)16/h4-5,8,11H,3,6-7,9-10H2,1-2H3.
What are the key properties of 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine?
4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine has a molecular weight of 334.84 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine is sourced from PubChem (CID 79177458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).