N-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide

C19H23F3N2O5S — CID 137187609

IUPACN-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(=NO)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)17(25)23-16(24-26)12-6-7-12/h3-5,10,12,15,26H,2,6-9,11H2,1H3,(H,23,24,25)
InChIKeyMRLIQGORILFTJV-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.12
Rot. Bonds5

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

N-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (PubChem CID 137187609) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.

Molecular Properties

Compound NameN-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
PubChem CID137187609
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC NameN-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(=NO)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)17(25)23-16(24-26)12-6-7-12/h3-5,10,12,15,26H,2,6-9,11H2,1H3,(H,23,24,25)
InChIKeyMRLIQGORILFTJV-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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Frequently Asked Questions

What is the IUPAC name of N-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The IUPAC name of N-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (CID 137187609) is N-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.
What is the SMILES notation for N-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The canonical SMILES for N-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(=NO)C2CC2)C1.
What is the InChIKey of N-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The InChIKey is MRLIQGORILFTJV-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)17(25)23-16(24-26)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-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
N-(C-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide 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-cyclopropyl-N-hydroxycarbonimidoyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is sourced from PubChem (CID 137187609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).