N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide

C17H24FN3O6S — CID 7207074

IUPACN'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C17H24FN3O6S/c1-12-10-13(4-5-14(12)18)28(24,25)21-7-3-8-27-15(21)11-20-17(23)16(22)19-6-9-26-2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,19,22)(H,20,23)/t15-/m1/s1
InChIKeyMJONCVKQIWTPFF-OAHLLOKOSA-N
MW417.46 g/mol
LogP-0.25
Rot. Bonds7

About N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide

N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide (PubChem CID 7207074) has the molecular formula C17H24FN3O6S and a molecular weight of 417.46 g/mol. Its IUPAC name is N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide
PubChem CID7207074
Molecular FormulaC17H24FN3O6S
Molecular Weight417.46 g/mol
Exact Mass417.14
IUPAC NameN'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C17H24FN3O6S/c1-12-10-13(4-5-14(12)18)28(24,25)21-7-3-8-27-15(21)11-20-17(23)16(22)19-6-9-26-2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,19,22)(H,20,23)/t15-/m1/s1
InChIKeyMJONCVKQIWTPFF-OAHLLOKOSA-N
XLogP-0.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide
CID 7032477
N'-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 16825710
N-(2-methoxyethyl)-N'-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130177
N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 18562531
N'-[[(2R)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 7206967
N-[[(2S)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131259
N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 18562597
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 7196292
N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 41131230
N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 18562595
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 18561446
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 41140060

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide?
The IUPAC name of N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide (CID 7207074) is N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide.
What is the SMILES notation for N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide?
The canonical SMILES for N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide is COCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide?
The InChIKey is MJONCVKQIWTPFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24FN3O6S/c1-12-10-13(4-5-14(12)18)28(24,25)21-7-3-8-27-15(21)11-20-17(23)16(22)19-6-9-26-2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,19,22)(H,20,23)/t15-/m1/s1.
What are the key properties of N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide?
N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide has a molecular weight of 417.46 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide is sourced from PubChem (CID 7207074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).