2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine

C22H23FN4O3S — CID 56575677

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nccc(Oc4ccc(F)cc4)n3)CC2)cc1C
InChIInChI=1S/C22H23FN4O3S/c1-16-3-8-20(15-17(16)2)31(28,29)27-13-11-26(12-14-27)22-24-10-9-21(25-22)30-19-6-4-18(23)5-7-19/h3-10,15H,11-14H2,1-2H3
InChIKeyLGJIHBNMDVBEOH-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.54
Rot. Bonds5

About 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine (PubChem CID 56575677) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine
PubChem CID56575677
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nccc(Oc4ccc(F)cc4)n3)CC2)cc1C
InChIInChI=1S/C22H23FN4O3S/c1-16-3-8-20(15-17(16)2)31(28,29)27-13-11-26(12-14-27)22-24-10-9-21(25-22)30-19-6-4-18(23)5-7-19/h3-10,15H,11-14H2,1-2H3
InChIKeyLGJIHBNMDVBEOH-UHFFFAOYSA-N
XLogP3.54
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine (CID 56575677) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine is Cc1ccc(S(=O)(=O)N2CCN(c3nccc(Oc4ccc(F)cc4)n3)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine?
The InChIKey is LGJIHBNMDVBEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-16-3-8-20(15-17(16)2)31(28,29)27-13-11-26(12-14-27)22-24-10-9-21(25-22)30-19-6-4-18(23)5-7-19/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine has a molecular weight of 442.52 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenoxy)pyrimidine is sourced from PubChem (CID 56575677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).