4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine

C16H17ClF2N4O2S — CID 133416420

IUPAC4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine
SMILESCCc1ncnc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1F
InChIInChI=1S/C16H17ClF2N4O2S/c1-2-14-15(19)16(21-10-20-14)22-5-7-23(8-6-22)26(24,25)11-3-4-13(18)12(17)9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyPJVUOOYBRGLLIK-UHFFFAOYSA-N
MW402.85 g/mol
LogP2.48
Rot. Bonds4

About 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine

4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine (PubChem CID 133416420) has the molecular formula C16H17ClF2N4O2S and a molecular weight of 402.85 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine
PubChem CID133416420
Molecular FormulaC16H17ClF2N4O2S
Molecular Weight402.85 g/mol
Exact Mass402.07
IUPAC Name4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine
SMILESCCc1ncnc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1F
InChIInChI=1S/C16H17ClF2N4O2S/c1-2-14-15(19)16(21-10-20-14)22-5-7-23(8-6-22)26(24,25)11-3-4-13(18)12(17)9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyPJVUOOYBRGLLIK-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine 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

4-ethyl-5-fluoro-6-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 133418605
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107425
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane
CID 133421035
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyrazine
CID 23762678
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
CID 122351823
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3872116
2-(4-chlorophenyl)-2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanol
CID 138996774

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine?
The IUPAC name of 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine (CID 133416420) is 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine.
What is the SMILES notation for 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine?
The canonical SMILES for 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine is CCc1ncnc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1F.
What is the InChIKey of 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine?
The InChIKey is PJVUOOYBRGLLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N4O2S/c1-2-14-15(19)16(21-10-20-14)22-5-7-23(8-6-22)26(24,25)11-3-4-13(18)12(17)9-11/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine?
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine has a molecular weight of 402.85 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine is sourced from PubChem (CID 133416420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).