4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine

C22H22ClFN4O3S — CID 121107425

IUPAC4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
SMILESCCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)ncn2)cc1
InChIInChI=1S/C22H22ClFN4O3S/c1-2-31-17-5-3-16(4-6-17)21-14-22(26-15-25-21)27-9-11-28(12-10-27)32(29,30)18-7-8-20(24)19(23)13-18/h3-8,13-15H,2,9-12H2,1H3
InChIKeyHIRMSVRCANAOTK-UHFFFAOYSA-N
MW476.96 g/mol
LogP3.85
Rot. Bonds6

About 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine

4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine (PubChem CID 121107425) has the molecular formula C22H22ClFN4O3S and a molecular weight of 476.96 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
PubChem CID121107425
Molecular FormulaC22H22ClFN4O3S
Molecular Weight476.96 g/mol
Exact Mass476.11
IUPAC Name4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
SMILESCCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)ncn2)cc1
InChIInChI=1S/C22H22ClFN4O3S/c1-2-31-17-5-3-16(4-6-17)21-14-22(26-15-25-21)27-9-11-28(12-10-27)32(29,30)18-7-8-20(24)19(23)13-18/h3-8,13-15H,2,9-12H2,1H3
InChIKeyHIRMSVRCANAOTK-UHFFFAOYSA-N
XLogP3.85
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine 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-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107412
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517144
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107411
4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107413
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107473
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071560
4-(4-methoxyphenyl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 90517128
4-(4-ethylsulfonylpiperazin-1-yl)-6-(4-fluorophenyl)pyrimidine
CID 53006604
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071556
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107461
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine
CID 133416420

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
The IUPAC name of 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine (CID 121107425) is 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
The canonical SMILES for 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine is CCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)ncn2)cc1.
What is the InChIKey of 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
The InChIKey is HIRMSVRCANAOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3S/c1-2-31-17-5-3-16(4-6-17)21-14-22(26-15-25-21)27-9-11-28(12-10-27)32(29,30)18-7-8-20(24)19(23)13-18/h3-8,13-15H,2,9-12H2,1H3.
What are the key properties of 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine has a molecular weight of 476.96 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine is sourced from PubChem (CID 121107425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).