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

C21H27F3N2O6S — CID 118434398

IUPACN-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCON(C)C(=O)C(NC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1)C1CC1
InChIInChI=1S/C21H27F3N2O6S/c1-20(33(29,30)15-6-4-5-14(11-15)21(22,23)24)9-10-32-16(12-20)18(27)25-17(13-7-8-13)19(28)26(2)31-3/h4-6,11,13,16-17H,7-10,12H2,1-3H3,(H,25,27)
InChIKeySNCUSKSRCFDTNU-UHFFFAOYSA-N
MW492.52 g/mol
LogP2.33
Rot. Bonds7

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

N-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (PubChem CID 118434398) has the molecular formula C21H27F3N2O6S and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
PubChem CID118434398
Molecular FormulaC21H27F3N2O6S
Molecular Weight492.52 g/mol
Exact Mass492.15
IUPAC NameN-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESCON(C)C(=O)C(NC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1)C1CC1
InChIInChI=1S/C21H27F3N2O6S/c1-20(33(29,30)15-6-4-5-14(11-15)21(22,23)24)9-10-32-16(12-20)18(27)25-17(13-7-8-13)19(28)26(2)31-3/h4-6,11,13,16-17H,7-10,12H2,1-3H3,(H,25,27)
InChIKeySNCUSKSRCFDTNU-UHFFFAOYSA-N
XLogP2.33
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434244
2-cyclopropyl-2-(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamido)acetic acid
CID 118434387
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-[(Z)-C-cyclopropyl-N-hydroxycarbonimidoyl]-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 136929386
N-(cyclopropyl(hydroxyimino)methyl)-4-ethyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 137187609
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-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The IUPAC name of N-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (CID 118434398) is N-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.
What is the SMILES notation for N-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The canonical SMILES for N-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is CON(C)C(=O)C(NC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1)C1CC1.
What is the InChIKey of N-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The InChIKey is SNCUSKSRCFDTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O6S/c1-20(33(29,30)15-6-4-5-14(11-15)21(22,23)24)9-10-32-16(12-20)18(27)25-17(13-7-8-13)19(28)26(2)31-3/h4-6,11,13,16-17H,7-10,12H2,1-3H3,(H,25,27).
What are the key properties of N-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
N-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclopropyl-2-[methoxy(methyl)amino]-2-oxoethyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is sourced from PubChem (CID 118434398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).