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

C23H33N3O5S — CID 12005878

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C23H33N3O5S/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/h7,9-10,15,21H,3-6,8,11-14,16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyXAIIQNLEFFEZKH-UHFFFAOYSA-N
MW463.60 g/mol
LogP2.16
Rot. Bonds7

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

N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 12005878) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID12005878
Molecular FormulaC23H33N3O5S
Molecular Weight463.60 g/mol
Exact Mass463.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C23H33N3O5S/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/h7,9-10,15,21H,3-6,8,11-14,16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyXAIIQNLEFFEZKH-UHFFFAOYSA-N
XLogP2.16
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 52.16
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

N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 4341568
N1-(2-(cyclohex-1-en-1-yl)ethyl)-N2-((3-((4-fluoro-2-methylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005843
N-{[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-(2-phenylethyl)ethanediamide
CID 16194546
N1-phenethyl-N2-((3-tosyloxazolidin-2-yl)methyl)oxalamide
CID 16194997
N1-cyclopentyl-N2-(2-(1-((2,5-dimethylphenyl)sulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 16829787
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
N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]acetamide
CID 650123
2-Morpholin-4-yl-N-[2-(toluene-4-sulfonylamino)-ethyl]-acetamide
CID 3157916
N-(3-methoxypropyl)-N~2~-(2-phenylethyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2273911
N1-cyclohexyl-N2-((3-tosyl-1,3-oxazinan-2-yl)methyl)oxalamide
CID 3264474
N1-(2-(cyclohex-1-en-1-yl)ethyl)-N2-((3-(mesitylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 4054041

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 12005878) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is XAIIQNLEFFEZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S/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/h7,9-10,15,21H,3-6,8,11-14,16H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 463.60 g/mol, XLogP of 2.16, 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-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 12005878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).