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

C15H20FN3O5S — CID 18562542

IUPACN'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C15H20FN3O5S/c1-10-8-11(16)4-5-12(10)25(22,23)19-6-3-7-24-13(19)9-18-15(21)14(20)17-2/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyMZXGHMOFCCALRK-UHFFFAOYSA-N
MW373.41 g/mol
LogP-0.27
Rot. Bonds4

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

N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide (PubChem CID 18562542) has the molecular formula C15H20FN3O5S and a molecular weight of 373.41 g/mol. Its IUPAC name is N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide
PubChem CID18562542
Molecular FormulaC15H20FN3O5S
Molecular Weight373.41 g/mol
Exact Mass373.11
IUPAC NameN'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C15H20FN3O5S/c1-10-8-11(16)4-5-12(10)25(22,23)19-6-3-7-24-13(19)9-18-15(21)14(20)17-2/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyMZXGHMOFCCALRK-UHFFFAOYSA-N
XLogP-0.27
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide?
The IUPAC name of N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide (CID 18562542) is N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide.
What is the SMILES notation for N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide?
The canonical SMILES for N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide is CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide?
The InChIKey is MZXGHMOFCCALRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O5S/c1-10-8-11(16)4-5-12(10)25(22,23)19-6-3-7-24-13(19)9-18-15(21)14(20)17-2/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide?
N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide has a molecular weight of 373.41 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide is sourced from PubChem (CID 18562542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).