N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide

C19H22F3NO5S — CID 118434244

IUPACN-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(C=O)C2CC2)C1
InChIInChI=1S/C19H22F3NO5S/c1-18(29(26,27)14-4-2-3-13(9-14)19(20,21)22)7-8-28-16(10-18)17(25)23-15(11-24)12-5-6-12/h2-4,9,11-12,15-16H,5-8,10H2,1H3,(H,23,25)
InChIKeyZWXQXLIQRFNYLZ-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.51
Rot. Bonds6

About N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide

N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (PubChem CID 118434244) has the molecular formula C19H22F3NO5S and a molecular weight of 433.45 g/mol. Its IUPAC name is N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
PubChem CID118434244
Molecular FormulaC19H22F3NO5S
Molecular Weight433.45 g/mol
Exact Mass433.12
IUPAC NameN-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(C=O)C2CC2)C1
InChIInChI=1S/C19H22F3NO5S/c1-18(29(26,27)14-4-2-3-13(9-14)19(20,21)22)7-8-28-16(10-18)17(25)23-15(11-24)12-5-6-12/h2-4,9,11-12,15-16H,5-8,10H2,1H3,(H,23,25)
InChIKeyZWXQXLIQRFNYLZ-UHFFFAOYSA-N
XLogP2.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(1-Methyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)morpholin-3-one
CID 45256334
6-[1-[3-(Trifluoromethyl)phenyl]sulfonylpropan-2-yl]morpholin-3-one
CID 67131302
6-[2-[3-(Trifluoromethyl)phenyl]sulfonylpropyl]morpholin-3-one
CID 67131303
2-cyclopropyl-2-(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamido)acetic acid
CID 118434387
N-(1-cyclopropyl-2-(methoxy(methyl)amino)-2-oxoethyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434398
methyl 2-cyclopropyl-2-(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamido)acetate
CID 118434400
N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide
CID 123211969
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-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 137241317
2-[[5-Cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid
CID 142801128
N-[2-[4-ethyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 160484122

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The IUPAC name of N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (CID 118434244) is N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.
What is the SMILES notation for N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The canonical SMILES for N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(C=O)C2CC2)C1.
What is the InChIKey of N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The InChIKey is ZWXQXLIQRFNYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO5S/c1-18(29(26,27)14-4-2-3-13(9-14)19(20,21)22)7-8-28-16(10-18)17(25)23-15(11-24)12-5-6-12/h2-4,9,11-12,15-16H,5-8,10H2,1H3,(H,23,25).
What are the key properties of N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide has a molecular weight of 433.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is sourced from PubChem (CID 118434244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).