4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine

C22H22F2N4O3S — CID 121107411

IUPAC4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
SMILESCCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)ncn2)cc1
InChIInChI=1S/C22H22F2N4O3S/c1-2-31-18-6-3-16(4-7-18)20-14-22(26-15-25-20)27-9-11-28(12-10-27)32(29,30)21-8-5-17(23)13-19(21)24/h3-8,13-15H,2,9-12H2,1H3
InChIKeyQXUMCHQSHFKMMC-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.33
Rot. Bonds6

About 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine

4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine (PubChem CID 121107411) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
PubChem CID121107411
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
SMILESCCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)ncn2)cc1
InChIInChI=1S/C22H22F2N4O3S/c1-2-31-18-6-3-16(4-7-18)20-14-22(26-15-25-20)27-9-11-28(12-10-27)32(29,30)21-8-5-17(23)13-19(21)24/h3-8,13-15H,2,9-12H2,1H3
InChIKeyQXUMCHQSHFKMMC-UHFFFAOYSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107425
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 53006608
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107473
4-(4-ethylsulfonylpiperazin-1-yl)-6-(4-fluorophenyl)pyrimidine
CID 53006604
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107412
4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107413
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517145
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071560
2-(4-ethoxyphenyl)-1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121107096
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 56920406
4-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517170
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
The IUPAC name of 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine (CID 121107411) is 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
The canonical SMILES for 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine is CCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)ncn2)cc1.
What is the InChIKey of 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
The InChIKey is QXUMCHQSHFKMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c1-2-31-18-6-3-16(4-7-18)20-14-22(26-15-25-20)27-9-11-28(12-10-27)32(29,30)21-8-5-17(23)13-19(21)24/h3-8,13-15H,2,9-12H2,1H3.
What are the key properties of 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine has a molecular weight of 460.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine is sourced from PubChem (CID 121107411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).