N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C18H28N4O6S — CID 16808147

IUPACN-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C18H28N4O6S/c1-21(2)11-9-19-17(23)18(24)20-13-16-22(10-4-12-28-16)29(25,26)15-7-5-14(27-3)6-8-15/h5-8,16H,4,9-13H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyUHPGRNFJJHUJCB-UHFFFAOYSA-N
MW428.51 g/mol
LogP-0.77
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 16808147) has the molecular formula C18H28N4O6S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID16808147
Molecular FormulaC18H28N4O6S
Molecular Weight428.51 g/mol
Exact Mass428.17
IUPAC NameN-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C18H28N4O6S/c1-21(2)11-9-19-17(23)18(24)20-13-16-22(10-4-12-28-16)29(25,26)15-7-5-14(27-3)6-8-15/h5-8,16H,4,9-13H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyUHPGRNFJJHUJCB-UHFFFAOYSA-N
XLogP-0.77
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-N'-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130177
N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 41130674
N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562438
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16807591
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 16807564
N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 40785400
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-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 42399503
N-[2-(2-methoxyphenyl)ethyl]-N'-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140108
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561376
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 16808165

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 16808147) is N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCN(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is UHPGRNFJJHUJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O6S/c1-21(2)11-9-19-17(23)18(24)20-13-16-22(10-4-12-28-16)29(25,26)15-7-5-14(27-3)6-8-15/h5-8,16H,4,9-13H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 428.51 g/mol, XLogP of -0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 16808147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).