N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide

C19H23F3N2O5S — CID 171931115

IUPACN-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=NO)NC(=O)C2CC2)C1
InChIInChI=1S/C19H23F3N2O5S/c1-2-18(30(27,28)14-5-3-4-13(10-14)19(20,21)22)8-9-29-15(11-18)16(24-26)23-17(25)12-6-7-12/h3-5,10,12,15,26H,2,6-9,11H2,1H3,(H,23,24,25)
InChIKeyPCCUUBBPDTWWLK-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.12
Rot. Bonds5

About N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide

N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide (PubChem CID 171931115) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide
PubChem CID171931115
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC NameN-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=NO)NC(=O)C2CC2)C1
InChIInChI=1S/C19H23F3N2O5S/c1-2-18(30(27,28)14-5-3-4-13(10-14)19(20,21)22)8-9-29-15(11-18)16(24-26)23-17(25)12-6-7-12/h3-5,10,12,15,26H,2,6-9,11H2,1H3,(H,23,24,25)
InChIKeyPCCUUBBPDTWWLK-UHFFFAOYSA-N
XLogP3.12
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.12
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'}

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Related Compounds

4-ethyl-N'-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
CID 118434301
[(Z)-[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate
CID 118434310
N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
CID 118434345
N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide
CID 123211969
[[Amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate
CID 123340209
4-ethyl-N-hydroxy-4-(3-(trifluoromethyl)phenylsulfonyl)tetrahydro-2H-pyran-2-carboximidamide
CID 123428938
N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
CID 123893765
(Z)-N'-hydroxy-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboximidamide
CID 131744002
(Z)-N'-((cyclopropanecarbonyl)oxy)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)-tetrahydro-2H-pyran-2-carboximidamide
CID 131744003
N'-[cyclopropyl(hydroxy)methoxy]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
CID 134214064
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

Frequently Asked Questions

What is the IUPAC name of N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide?
The IUPAC name of N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide (CID 171931115) is N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide?
The canonical SMILES for N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=NO)NC(=O)C2CC2)C1.
What is the InChIKey of N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide?
The InChIKey is PCCUUBBPDTWWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O5S/c1-2-18(30(27,28)14-5-3-4-13(10-14)19(20,21)22)8-9-29-15(11-18)16(24-26)23-17(25)12-6-7-12/h3-5,10,12,15,26H,2,6-9,11H2,1H3,(H,23,24,25).
What are the key properties of N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide?
N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide has a molecular weight of 448.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide is sourced from PubChem (CID 171931115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).