4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine

C18H22N6O5S — CID 122344661

IUPAC4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccnc(N4CCOCC4)n3)CC2)c1
InChIInChI=1S/C18H22N6O5S/c25-24(26)15-2-1-3-16(14-15)30(27,28)23-8-6-21(7-9-23)17-4-5-19-18(20-17)22-10-12-29-13-11-22/h1-5,14H,6-13H2
InChIKeyGHYCGVVOOXJCBX-UHFFFAOYSA-N
MW434.48 g/mol
LogP0.73
Rot. Bonds5

About 4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine

4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine (PubChem CID 122344661) has the molecular formula C18H22N6O5S and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
PubChem CID122344661
Molecular FormulaC18H22N6O5S
Molecular Weight434.48 g/mol
Exact Mass434.14
IUPAC Name4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccnc(N4CCOCC4)n3)CC2)c1
InChIInChI=1S/C18H22N6O5S/c25-24(26)15-2-1-3-16(14-15)30(27,28)23-8-6-21(7-9-23)17-4-5-19-18(20-17)22-10-12-29-13-11-22/h1-5,14H,6-13H2
InChIKeyGHYCGVVOOXJCBX-UHFFFAOYSA-N
XLogP0.73
TPSA122.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 26436307
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
4-[4-(3-nitrophenyl)pyrimidin-2-yl]morpholine
CID 66493906
4-[4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 122344594
4-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 122344638
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 56584036
4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 122344045
4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045
4-[4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 70703327
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343946

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine (CID 122344661) is 4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccnc(N4CCOCC4)n3)CC2)c1.
What is the InChIKey of 4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The InChIKey is GHYCGVVOOXJCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O5S/c25-24(26)15-2-1-3-16(14-15)30(27,28)23-8-6-21(7-9-23)17-4-5-19-18(20-17)22-10-12-29-13-11-22/h1-5,14H,6-13H2.
What are the key properties of 4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine has a molecular weight of 434.48 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 122344661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).