4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide

C17H18F6N2O5S — CID 171931107

IUPAC4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(=NO)C(F)(F)F)C1
InChIInChI=1S/C17H18F6N2O5S/c1-2-15(31(28,29)11-5-3-4-10(8-11)16(18,19)20)6-7-30-12(9-15)13(26)24-14(25-27)17(21,22)23/h3-5,8,12,27H,2,6-7,9H2,1H3,(H,24,25,26)
InChIKeyOUXVPZWXXDYQIZ-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.27
Rot. Bonds4

About 4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide

4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (PubChem CID 171931107) has the molecular formula C17H18F6N2O5S and a molecular weight of 476.40 g/mol. Its IUPAC name is 4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
PubChem CID171931107
Molecular FormulaC17H18F6N2O5S
Molecular Weight476.40 g/mol
Exact Mass476.08
IUPAC Name4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(=NO)C(F)(F)F)C1
InChIInChI=1S/C17H18F6N2O5S/c1-2-15(31(28,29)11-5-3-4-10(8-11)16(18,19)20)6-7-30-12(9-15)13(26)24-14(25-27)17(21,22)23/h3-5,8,12,27H,2,6-7,9H2,1H3,(H,24,25,26)
InChIKeyOUXVPZWXXDYQIZ-UHFFFAOYSA-N
XLogP3.27
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434219
4-ethyl-4-(3-(trifluoromethyl)phenylsulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434300
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide
CID 123233097
N-[cyclopropyl(nitroso)methyl]-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 123623310
N-[(Z)-C-cyclopropyl-N-hydroxycarbonimidoyl]-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 136929386
4-ethyl-N-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 136934167
N-[(Z)-C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide
CID 136934168
N-(cyclopropyl(hydroxyimino)methyl)-4-ethyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 137187609
N-[(Z)-C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfinyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide
CID 137223858
N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 137241317
N-[(Z)-C-cyclopropyl-N-hydroxycarbonimidoyl]-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfinyloxane-2-carboxamide
CID 138712172
N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfinyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide
CID 171926424

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The IUPAC name of 4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (CID 171931107) is 4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.
What is the SMILES notation for 4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The canonical SMILES for 4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(=NO)C(F)(F)F)C1.
What is the InChIKey of 4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The InChIKey is OUXVPZWXXDYQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N2O5S/c1-2-15(31(28,29)11-5-3-4-10(8-11)16(18,19)20)6-7-30-12(9-15)13(26)24-14(25-27)17(21,22)23/h3-5,8,12,27H,2,6-7,9H2,1H3,(H,24,25,26).
What are the key properties of 4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide has a molecular weight of 476.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is sourced from PubChem (CID 171931107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).