N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide

C15H17F6N3O3S — CID 2804945

IUPACN'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide
SMILESCC1CN(C(N)=NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C15H17F6N3O3S/c1-8-6-24(7-9(2)27-8)13(22)23-28(25,26)12-4-10(14(16,17)18)3-11(5-12)15(19,20)21/h3-5,8-9H,6-7H2,1-2H3,(H2,22,23)
InChIKeyXXVSGJDBVQTJAT-UHFFFAOYSA-N
MW433.37 g/mol
LogP2.84
Rot. Bonds2

About N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide

N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide (PubChem CID 2804945) has the molecular formula C15H17F6N3O3S and a molecular weight of 433.37 g/mol. Its IUPAC name is N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide
PubChem CID2804945
Molecular FormulaC15H17F6N3O3S
Molecular Weight433.37 g/mol
Exact Mass433.09
IUPAC NameN'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide
SMILESCC1CN(C(N)=NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C15H17F6N3O3S/c1-8-6-24(7-9(2)27-8)13(22)23-28(25,26)12-4-10(14(16,17)18)3-11(5-12)15(19,20)21/h3-5,8-9H,6-7H2,1-2H3,(H2,22,23)
InChIKeyXXVSGJDBVQTJAT-UHFFFAOYSA-N
XLogP2.84
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide?
The IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide (CID 2804945) is N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide.
What is the SMILES notation for N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide?
The canonical SMILES for N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide is CC1CN(C(N)=NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)O1.
What is the InChIKey of N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide?
The InChIKey is XXVSGJDBVQTJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6N3O3S/c1-8-6-24(7-9(2)27-8)13(22)23-28(25,26)12-4-10(14(16,17)18)3-11(5-12)15(19,20)21/h3-5,8-9H,6-7H2,1-2H3,(H2,22,23).
What are the key properties of N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide?
N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide has a molecular weight of 433.37 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,6-dimethylmorpholine-4-carboximidamide is sourced from PubChem (CID 2804945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).