1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine

C19H18F3N3O5S — CID 86636707

IUPAC1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H18F3N3O5S/c20-19(21,22)15-3-1-2-14(12-15)13-30-23-16-8-10-24(11-9-16)31(28,29)18-6-4-17(5-7-18)25(26)27/h1-7,12H,8-11,13H2
InChIKeyMLGDCMNUFJPYLQ-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.97
Rot. Bonds6

About 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine

1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine (PubChem CID 86636707) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine
PubChem CID86636707
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Name1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H18F3N3O5S/c20-19(21,22)15-3-1-2-14(12-15)13-30-23-16-8-10-24(11-9-16)31(28,29)18-6-4-17(5-7-18)25(26)27/h1-7,12H,8-11,13H2
InChIKeyMLGDCMNUFJPYLQ-UHFFFAOYSA-N
XLogP3.97
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine?
The IUPAC name of 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine (CID 86636707) is 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine?
The canonical SMILES for 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine?
The InChIKey is MLGDCMNUFJPYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c20-19(21,22)15-3-1-2-14(12-15)13-30-23-16-8-10-24(11-9-16)31(28,29)18-6-4-17(5-7-18)25(26)27/h1-7,12H,8-11,13H2.
What are the key properties of 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine?
1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine has a molecular weight of 457.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine is sourced from PubChem (CID 86636707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).