N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C24H31N3O6S — CID 41130597

IUPACN'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C24H31N3O6S/c1-16-11-17(2)22(18(3)12-16)34(30,31)27-9-6-10-33-21(27)15-26-24(29)23(28)25-14-19-7-5-8-20(13-19)32-4/h5,7-8,11-13,21H,6,9-10,14-15H2,1-4H3,(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyFPEXGRPWFSHVSX-OAQYLSRUSA-N
MW489.59 g/mol
LogP1.79
Rot. Bonds7

About N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 41130597) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID41130597
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C24H31N3O6S/c1-16-11-17(2)22(18(3)12-16)34(30,31)27-9-6-10-33-21(27)15-26-24(29)23(28)25-14-19-7-5-8-20(13-19)32-4/h5,7-8,11-13,21H,6,9-10,14-15H2,1-4H3,(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyFPEXGRPWFSHVSX-OAQYLSRUSA-N
XLogP1.79
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.79
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-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 41131151
N'-(pyridin-4-ylmethyl)-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 12005861
N'-(pyridin-4-ylmethyl)-N-[[(2S)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41092794
N'-[(2-chlorophenyl)methyl]-N-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561444
N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 16825640
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 41106491
N'-(furan-2-ylmethyl)-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42427992
N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130280
N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131178
N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41131080
N-(2-methoxyethyl)-N'-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130177
N'-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 41131122

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 41130597) is N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is COc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is FPEXGRPWFSHVSX-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-16-11-17(2)22(18(3)12-16)34(30,31)27-9-6-10-33-21(27)15-26-24(29)23(28)25-14-19-7-5-8-20(13-19)32-4/h5,7-8,11-13,21H,6,9-10,14-15H2,1-4H3,(H,25,28)(H,26,29)/t21-/m1/s1.
What are the key properties of N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 489.59 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 41130597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).