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

C22H30FN3O5S — CID 12005843

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H30FN3O5S/c1-16-14-18(23)8-9-19(16)32(29,30)26-12-5-13-31-20(26)15-25-22(28)21(27)24-11-10-17-6-3-2-4-7-17/h6,8-9,14,20H,2-5,7,10-13,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyAJMVHFILDQTARQ-UHFFFAOYSA-N
MW467.56 g/mol
LogP1.99
Rot. Bonds7

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

N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 12005843) has the molecular formula C22H30FN3O5S and a molecular weight of 467.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID12005843
Molecular FormulaC22H30FN3O5S
Molecular Weight467.56 g/mol
Exact Mass467.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H30FN3O5S/c1-16-14-18(23)8-9-19(16)32(29,30)26-12-5-13-31-20(26)15-25-22(28)21(27)24-11-10-17-6-3-2-4-7-17/h6,8-9,14,20H,2-5,7,10-13,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyAJMVHFILDQTARQ-UHFFFAOYSA-N
XLogP1.99
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 51.99
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-fluoro-2-methyl-N,N-bis(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 2355270
N'-cyclohexyl-N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 3308299
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
2-[Methyl-(2,4,6-trimethyl-benzenesulfonyl)-amino]-N-(2-morpholin-4-yl-ethyl)-acetamide
CID 6493529
2-[Ethyl-(4-fluoro-benzenesulfonyl)-amino]-N-(3-morpholin-4-yl-propyl)-acetamide
CID 6493539
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-(3-morpholinopropyl)-N2-((3-tosyloxazolidin-2-yl)methyl)oxalamide
CID 16807599

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 12005843) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is AJMVHFILDQTARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O5S/c1-16-14-18(23)8-9-19(16)32(29,30)26-12-5-13-31-20(26)15-25-22(28)21(27)24-11-10-17-6-3-2-4-7-17/h6,8-9,14,20H,2-5,7,10-13,15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 467.56 g/mol, XLogP of 1.99, 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-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 12005843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).