N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide

C21H23F2N3O6S — CID 16825591

IUPACN-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
SMILESCOc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C21H23F2N3O6S/c1-31-17-6-3-2-5-14(17)12-24-20(27)21(28)25-13-19-26(9-4-10-32-19)33(29,30)18-11-15(22)7-8-16(18)23/h2-3,5-8,11,19H,4,9-10,12-13H2,1H3,(H,24,27)(H,25,28)
InChIKeySTIFAMGTXYSTCY-UHFFFAOYSA-N
MW483.49 g/mol
LogP1.14
Rot. Bonds7

About N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide

N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide (PubChem CID 16825591) has the molecular formula C21H23F2N3O6S and a molecular weight of 483.49 g/mol. Its IUPAC name is N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
PubChem CID16825591
Molecular FormulaC21H23F2N3O6S
Molecular Weight483.49 g/mol
Exact Mass483.13
IUPAC NameN-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
SMILESCOc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C21H23F2N3O6S/c1-31-17-6-3-2-5-14(17)12-24-20(27)21(28)25-13-19-26(9-4-10-32-19)33(29,30)18-11-15(22)7-8-16(18)23/h2-3,5-8,11,19H,4,9-10,12-13H2,1H3,(H,24,27)(H,25,28)
InChIKeySTIFAMGTXYSTCY-UHFFFAOYSA-N
XLogP1.14
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428038
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 41130214
N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 18561457
N'-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 16825710
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140270
N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130280
N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide
CID 41131169
N'-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 30469604
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41130776
N-[[(2S)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131259
N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131178
N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 16807569

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide?
The IUPAC name of N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide (CID 16825591) is N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide is COc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide?
The InChIKey is STIFAMGTXYSTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O6S/c1-31-17-6-3-2-5-14(17)12-24-20(27)21(28)25-13-19-26(9-4-10-32-19)33(29,30)18-11-15(22)7-8-16(18)23/h2-3,5-8,11,19H,4,9-10,12-13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide?
N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide has a molecular weight of 483.49 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 16825591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).