4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine

C15H19F3N4O5S — CID 36730267

IUPAC4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C15H19F3N4O5S/c16-15(17,18)12-1-2-13(14(11-12)22(23)24)19-3-5-20(6-4-19)28(25,26)21-7-9-27-10-8-21/h1-2,11H,3-10H2
InChIKeyOKQJROFQARYOJD-UHFFFAOYSA-N
MW424.40 g/mol
LogP1.31
Rot. Bonds4

About 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine

4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine (PubChem CID 36730267) has the molecular formula C15H19F3N4O5S and a molecular weight of 424.40 g/mol. Its IUPAC name is 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine
PubChem CID36730267
Molecular FormulaC15H19F3N4O5S
Molecular Weight424.40 g/mol
Exact Mass424.10
IUPAC Name4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C15H19F3N4O5S/c16-15(17,18)12-1-2-13(14(11-12)22(23)24)19-3-5-20(6-4-19)28(25,26)21-7-9-27-10-8-21/h1-2,11H,3-10H2
InChIKeyOKQJROFQARYOJD-UHFFFAOYSA-N
XLogP1.31
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 27817251
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
CID 26452971
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one
CID 46689433
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30096157

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine?
The IUPAC name of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine (CID 36730267) is 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)N2CCOCC2)CC1.
What is the InChIKey of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine?
The InChIKey is OKQJROFQARYOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O5S/c16-15(17,18)12-1-2-13(14(11-12)22(23)24)19-3-5-20(6-4-19)28(25,26)21-7-9-27-10-8-21/h1-2,11H,3-10H2.
What are the key properties of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine?
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine has a molecular weight of 424.40 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine is sourced from PubChem (CID 36730267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).