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

C23H29N3O5S — CID 18562572

IUPACN'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C23H29N3O5S/c1-17-9-10-18(2)20(15-17)32(29,30)26-13-6-14-31-21(26)16-25-23(28)22(27)24-12-11-19-7-4-3-5-8-19/h3-5,7-10,15,21H,6,11-14,16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyPBCTZLVCGCUMCW-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.52
Rot. Bonds7

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

N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide (PubChem CID 18562572) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
PubChem CID18562572
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C23H29N3O5S/c1-17-9-10-18(2)20(15-17)32(29,30)26-13-6-14-31-21(26)16-25-23(28)22(27)24-12-11-19-7-4-3-5-8-19/h3-5,7-10,15,21H,6,11-14,16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyPBCTZLVCGCUMCW-UHFFFAOYSA-N
XLogP1.52
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzenesulfonyl-benzyl-amino)-N-(3-methoxy-propyl)-acetamide
CID 3114017
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 3619774
N-(3-methoxypropyl)-N~2~-[(4-methylphenyl)sulfonyl]-N~2~-(2-phenylethyl)glycinamide
CID 3772133
N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 4341568
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 4850617
N1-(2-(cyclohex-1-en-1-yl)ethyl)-N2-((3-((4-fluoro-2-methylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005843
N1-(2-(cyclohex-1-en-1-yl)ethyl)-N2-((3-((2,5-dimethylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005878
N-{[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-(2-phenylethyl)ethanediamide
CID 16194546
N'-[[3-(4-methylphenyl)sulfonyl-2-oxazolidinyl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 16194606
N1-phenethyl-N2-((3-tosyloxazolidin-2-yl)methyl)oxalamide
CID 16194997
N1-((1-((2,5-dimethylphenyl)sulfonyl)pyrrolidin-2-yl)methyl)-N2-phenethyloxalamide
CID 16830012
N1-((3-(mesitylsulfonyl)oxazolidin-2-yl)methyl)-N2-(4-sulfamoylphenethyl)oxalamide
CID 18561436

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide (CID 18562572) is N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccccc2)c1.
What is the InChIKey of N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The InChIKey is PBCTZLVCGCUMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-17-9-10-18(2)20(15-17)32(29,30)26-13-6-14-31-21(26)16-25-23(28)22(27)24-12-11-19-7-4-3-5-8-19/h3-5,7-10,15,21H,6,11-14,16H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide?
N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide has a molecular weight of 459.57 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 18562572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).