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

C24H35N3O5S — CID 4054041

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c(C)c1
InChIInChI=1S/C24H35N3O5S/c1-17-14-18(2)22(19(3)15-17)33(30,31)27-12-7-13-32-21(27)16-26-24(29)23(28)25-11-10-20-8-5-4-6-9-20/h8,14-15,21H,4-7,9-13,16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyUFAKLJMFZHFPSG-UHFFFAOYSA-N
MW477.63 g/mol
LogP2.47
Rot. Bonds7

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

N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 4054041) has the molecular formula C24H35N3O5S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID4054041
Molecular FormulaC24H35N3O5S
Molecular Weight477.63 g/mol
Exact Mass477.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c(C)c1
InChIInChI=1S/C24H35N3O5S/c1-17-14-18(2)22(19(3)15-17)33(30,31)27-12-7-13-32-21(27)16-26-24(29)23(28)25-11-10-20-8-5-4-6-9-20/h8,14-15,21H,4-7,9-13,16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyUFAKLJMFZHFPSG-UHFFFAOYSA-N
XLogP2.47
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,4,6-Trimethyl-benzenesulfonylamino)-acetyl]-piperazine-1-carboxylic acid ethyl ester
CID 1082968
N-cyclohexyl-2,4,6-trimethyl-N-[2-(4-morpholinyl)-2-oxoethyl]benzenesulfonamide (non-preferred name)
CID 2202518
2-[Methyl-(2,4,6-trimethyl-benzenesulfonyl)-amino]-N-(2-morpholin-4-yl-ethyl)-acetamide
CID 6493529
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
N1-phenethyl-N2-((3-tosyloxazolidin-2-yl)methyl)oxalamide
CID 16194997
N1-(3-morpholinopropyl)-N2-((3-tosyloxazolidin-2-yl)methyl)oxalamide
CID 16807599
N1-((3-(mesitylsulfonyl)oxazolidin-2-yl)methyl)-N2-(4-sulfamoylphenethyl)oxalamide
CID 18561436
N1-cyclohexyl-N2-((3-((2,5-dimethylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18562559
N1-((3-((2,5-dimethylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)-N2-phenethyloxalamide
CID 18562572
N1-cyclopropyl-N2-(2-(1-(mesitylsulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 18574430
N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]acetamide
CID 650123

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 4054041) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c(C)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is UFAKLJMFZHFPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5S/c1-17-14-18(2)22(19(3)15-17)33(30,31)27-12-7-13-32-21(27)16-26-24(29)23(28)25-11-10-20-8-5-4-6-9-20/h8,14-15,21H,4-7,9-13,16H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 477.63 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 4054041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).