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

C22H23FN4O3S — CID 53071472

IUPAC4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-2-30-19-7-9-20(10-8-19)31(28,29)27-13-11-26(12-14-27)22-15-21(24-16-25-22)17-3-5-18(23)6-4-17/h3-10,15-16H,2,11-14H2,1H3
InChIKeyDDNXLXSEDSOMLA-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.19
Rot. Bonds6

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

4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine (PubChem CID 53071472) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
PubChem CID53071472
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-2-30-19-7-9-20(10-8-19)31(28,29)27-13-11-26(12-14-27)22-15-21(24-16-25-22)17-3-5-18(23)6-4-17/h3-10,15-16H,2,11-14H2,1H3
InChIKeyDDNXLXSEDSOMLA-UHFFFAOYSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
The IUPAC name of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine (CID 53071472) is 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine.
What is the SMILES notation for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
The canonical SMILES for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine is CCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1.
What is the InChIKey of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
The InChIKey is DDNXLXSEDSOMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-2-30-19-7-9-20(10-8-19)31(28,29)27-13-11-26(12-14-27)22-15-21(24-16-25-22)17-3-5-18(23)6-4-17/h3-10,15-16H,2,11-14H2,1H3.
What are the key properties of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine has a molecular weight of 442.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine is sourced from PubChem (CID 53071472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).