N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide

C18H23F3N2O5S — CID 134214064

IUPACN'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(/C(N)=N/OC(O)C2CC2)C1
InChIInChI=1S/C18H23F3N2O5S/c1-17(29(25,26)13-4-2-3-12(9-13)18(19,20)21)7-8-27-14(10-17)15(22)23-28-16(24)11-5-6-11/h2-4,9,11,14,16,24H,5-8,10H2,1H3,(H2,22,23)
InChIKeyHJTAQEUFPVUKCR-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.43
Rot. Bonds6

About N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide

N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide (PubChem CID 134214064) has the molecular formula C18H23F3N2O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide.

Molecular Properties

Compound NameN'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
PubChem CID134214064
Molecular FormulaC18H23F3N2O5S
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC NameN'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(/C(N)=N/OC(O)C2CC2)C1
InChIInChI=1S/C18H23F3N2O5S/c1-17(29(25,26)13-4-2-3-12(9-13)18(19,20)21)7-8-27-14(10-17)15(22)23-28-16(24)11-5-6-11/h2-4,9,11,14,16,24H,5-8,10H2,1H3,(H2,22,23)
InChIKeyHJTAQEUFPVUKCR-UHFFFAOYSA-N
XLogP2.43
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
The IUPAC name of N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide (CID 134214064) is N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide.
What is the SMILES notation for N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
The canonical SMILES for N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(/C(N)=N/OC(O)C2CC2)C1.
What is the InChIKey of N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
The InChIKey is HJTAQEUFPVUKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5S/c1-17(29(25,26)13-4-2-3-12(9-13)18(19,20)21)7-8-27-14(10-17)15(22)23-28-16(24)11-5-6-11/h2-4,9,11,14,16,24H,5-8,10H2,1H3,(H2,22,23).
What are the key properties of N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide has a molecular weight of 436.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide is sourced from PubChem (CID 134214064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).