4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine

C18H23N5O5S2 — CID 653496

IUPAC4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1)N1CCOCC1
InChIInChI=1S/C18H23N5O5S2/c24-29(25,22-9-7-21(8-10-22)18-19-5-2-6-20-18)16-3-1-4-17(15-16)30(26,27)23-11-13-28-14-12-23/h1-6,15H,7-14H2
InChIKeyNFLARSRFIPSDIM-UHFFFAOYSA-N
MW453.55 g/mol
LogP0.01
Rot. Bonds5

About 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine

4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine (PubChem CID 653496) has the molecular formula C18H23N5O5S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine
PubChem CID653496
Molecular FormulaC18H23N5O5S2
Molecular Weight453.55 g/mol
Exact Mass453.11
IUPAC Name4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1)N1CCOCC1
InChIInChI=1S/C18H23N5O5S2/c24-29(25,22-9-7-21(8-10-22)18-19-5-2-6-20-18)16-3-1-4-17(15-16)30(26,27)23-11-13-28-14-12-23/h1-6,15H,7-14H2
InChIKeyNFLARSRFIPSDIM-UHFFFAOYSA-N
XLogP0.01
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine (CID 653496) is 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine is O=S(=O)(c1cccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1)N1CCOCC1.
What is the InChIKey of 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine?
The InChIKey is NFLARSRFIPSDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S2/c24-29(25,22-9-7-21(8-10-22)18-19-5-2-6-20-18)16-3-1-4-17(15-16)30(26,27)23-11-13-28-14-12-23/h1-6,15H,7-14H2.
What are the key properties of 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine?
4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine has a molecular weight of 453.55 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine is sourced from PubChem (CID 653496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).