4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine

C14H20ClFN2O2S — CID 114540950

IUPAC4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(CCl)c2)CC(C)N1C
InChIInChI=1S/C14H20ClFN2O2S/c1-10-8-18(9-11(2)17(10)3)21(19,20)13-4-5-14(16)12(6-13)7-15/h4-6,10-11H,7-9H2,1-3H3
InChIKeyROUJDLFWKDWZQH-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.28
Rot. Bonds3

About 4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine

4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine (PubChem CID 114540950) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine.

Molecular Properties

Compound Name4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine
PubChem CID114540950
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(CCl)c2)CC(C)N1C
InChIInChI=1S/C14H20ClFN2O2S/c1-10-8-18(9-11(2)17(10)3)21(19,20)13-4-5-14(16)12(6-13)7-15/h4-6,10-11H,7-9H2,1-3H3
InChIKeyROUJDLFWKDWZQH-UHFFFAOYSA-N
XLogP2.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine 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

[2-chloro-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenyl]methanol
CID 114551610
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluorophenyl]methanamine
CID 104958532
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542754
5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole
CID 107422451
5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 55215595
3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol
CID 114538277
2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562776
3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542789
(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612
4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
CID 114389646

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine?
The IUPAC name of 4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine (CID 114540950) is 4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine.
What is the SMILES notation for 4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine?
The canonical SMILES for 4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine is CC1CN(S(=O)(=O)c2ccc(F)c(CCl)c2)CC(C)N1C.
What is the InChIKey of 4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine?
The InChIKey is ROUJDLFWKDWZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-10-8-18(9-11(2)17(10)3)21(19,20)13-4-5-14(16)12(6-13)7-15/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of 4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine?
4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine has a molecular weight of 334.84 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine is sourced from PubChem (CID 114540950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).