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

C16H20N4O3S — CID 6469507

IUPAC2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C16H20N4O3S/c1-2-23-14-4-6-15(7-5-14)24(21,22)20-12-10-19(11-13-20)16-17-8-3-9-18-16/h3-9H,2,10-13H2,1H3
InChIKeyFEHCYSYKVUCQCR-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.39
Rot. Bonds5

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

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 6469507) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID6469507
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C16H20N4O3S/c1-2-23-14-4-6-15(7-5-14)24(21,22)20-12-10-19(11-13-20)16-17-8-3-9-18-16/h3-9H,2,10-13H2,1H3
InChIKeyFEHCYSYKVUCQCR-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 6469507) is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine is CCOc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is FEHCYSYKVUCQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-2-23-14-4-6-15(7-5-14)24(21,22)20-12-10-19(11-13-20)16-17-8-3-9-18-16/h3-9H,2,10-13H2,1H3.
What are the key properties of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine?
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 348.43 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 6469507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).