N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide

C19H23F3N2O5S — CID 137241317

IUPACN-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC=NOC2CC2)C1
InChIInChI=1S/C19H23F3N2O5S/c1-2-18(30(26,27)15-5-3-4-13(10-15)19(20,21)22)8-9-28-16(11-18)17(25)23-12-24-29-14-6-7-14/h3-5,10,12,14,16H,2,6-9,11H2,1H3,(H,23,24,25)
InChIKeyZQUHFJQVZYMUBC-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.05
Rot. Bonds7

About N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide

N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (PubChem CID 137241317) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
PubChem CID137241317
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC NameN-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC=NOC2CC2)C1
InChIInChI=1S/C19H23F3N2O5S/c1-2-18(30(26,27)15-5-3-4-13(10-15)19(20,21)22)8-9-28-16(11-18)17(25)23-12-24-29-14-6-7-14/h3-5,10,12,14,16H,2,6-9,11H2,1H3,(H,23,24,25)
InChIKeyZQUHFJQVZYMUBC-UHFFFAOYSA-N
XLogP3.05
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The IUPAC name of N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (CID 137241317) is N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.
What is the SMILES notation for N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The canonical SMILES for N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC=NOC2CC2)C1.
What is the InChIKey of N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The InChIKey is ZQUHFJQVZYMUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O5S/c1-2-18(30(26,27)15-5-3-4-13(10-15)19(20,21)22)8-9-28-16(11-18)17(25)23-12-24-29-14-6-7-14/h3-5,10,12,14,16H,2,6-9,11H2,1H3,(H,23,24,25).
What are the key properties of N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide has a molecular weight of 448.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is sourced from PubChem (CID 137241317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).