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

C23H29N3O7S — CID 16825640

IUPACN-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H29N3O7S/c1-16-5-7-17(8-6-16)14-24-22(27)23(28)25-15-21-26(11-4-12-33-21)34(29,30)18-9-10-19(31-2)20(13-18)32-3/h5-10,13,21H,4,11-12,14-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyCBQTXUPXSSSSJB-UHFFFAOYSA-N
MW491.57 g/mol
LogP1.18
Rot. Bonds8

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

N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide (PubChem CID 16825640) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
PubChem CID16825640
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC NameN-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H29N3O7S/c1-16-5-7-17(8-6-16)14-24-22(27)23(28)25-15-21-26(11-4-12-33-21)34(29,30)18-9-10-19(31-2)20(13-18)32-3/h5-10,13,21H,4,11-12,14-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyCBQTXUPXSSSSJB-UHFFFAOYSA-N
XLogP1.18
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.18
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-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41130776
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 41106491
N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 16825546
N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 41130705
N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130680
N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 42428002
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 16825643
N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 41130674
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16825556
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 93473012
N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
CID 7032451
N-ethyl-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 3275625

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide?
The IUPAC name of N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide (CID 16825640) is N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide.
What is the SMILES notation for N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide?
The canonical SMILES for N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide is COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide?
The InChIKey is CBQTXUPXSSSSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-16-5-7-17(8-6-16)14-24-22(27)23(28)25-15-21-26(11-4-12-33-21)34(29,30)18-9-10-19(31-2)20(13-18)32-3/h5-10,13,21H,4,11-12,14-15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide?
N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide has a molecular weight of 491.57 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 16825640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).