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

C22H31N3O5S — CID 3275624

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C22H31N3O5S/c1-17-8-10-19(11-9-17)31(28,29)25-14-5-15-30-20(25)16-24-22(27)21(26)23-13-12-18-6-3-2-4-7-18/h6,8-11,20H,2-5,7,12-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyUFJUCVRGBUJHNR-UHFFFAOYSA-N
MW449.57 g/mol
LogP1.86
Rot. Bonds7

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

N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 3275624) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID3275624
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C22H31N3O5S/c1-17-8-10-19(11-9-17)31(28,29)25-14-5-15-30-20(25)16-24-22(27)21(26)23-13-12-18-6-3-2-4-7-18/h6,8-11,20H,2-5,7,12-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyUFJUCVRGBUJHNR-UHFFFAOYSA-N
XLogP1.86
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 3275624) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is UFJUCVRGBUJHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-17-8-10-19(11-9-17)31(28,29)25-14-5-15-30-20(25)16-24-22(27)21(26)23-13-12-18-6-3-2-4-7-18/h6,8-11,20H,2-5,7,12-16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 449.57 g/mol, XLogP of 1.86, 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-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 3275624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).