N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide

C18H25N3O5S — CID 7207011

IUPACN'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H25N3O5S/c1-4-8-19-17(22)18(23)20-12-16-21(9-5-10-26-16)27(24,25)15-11-13(2)6-7-14(15)3/h4,6-7,11,16H,1,5,8-10,12H2,2-3H3,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyFPFDJGCHEJCPCL-INIZCTEOSA-N
MW395.48 g/mol
LogP0.46
Rot. Bonds6

About N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide

N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide (PubChem CID 7207011) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide
PubChem CID7207011
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC NameN'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H25N3O5S/c1-4-8-19-17(22)18(23)20-12-16-21(9-5-10-26-16)27(24,25)15-11-13(2)6-7-14(15)3/h4,6-7,11,16H,1,5,8-10,12H2,2-3H3,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyFPFDJGCHEJCPCL-INIZCTEOSA-N
XLogP0.46
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.46
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'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide
CID 18562557
N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
CID 7207050
N'-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-hydroxypropyl)oxamide
CID 7207037
N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131178
N'-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 41131122
N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide
CID 41131169
N'-[[(2S)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide
CID 7066730
N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 41131151
N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 124761252
N-ethyl-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 3275625
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 16808165
N-propyl-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562479

Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide?
The IUPAC name of N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide (CID 7207011) is N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide?
The InChIKey is FPFDJGCHEJCPCL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-4-8-19-17(22)18(23)20-12-16-21(9-5-10-26-16)27(24,25)15-11-13(2)6-7-14(15)3/h4,6-7,11,16H,1,5,8-10,12H2,2-3H3,(H,19,22)(H,20,23)/t16-/m0/s1.
What are the key properties of N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide?
N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide has a molecular weight of 395.48 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide is sourced from PubChem (CID 7207011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).