N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide

C16H21N3O7S — CID 16825588

IUPACN'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O7S/c1-17-15(20)16(21)18-10-14-19(5-2-6-26-14)27(22,23)11-3-4-12-13(9-11)25-8-7-24-12/h3-4,9,14H,2,5-8,10H2,1H3,(H,17,20)(H,18,21)
InChIKeySBLGVNMVCDIZEN-UHFFFAOYSA-N
MW399.43 g/mol
LogP-0.94
Rot. Bonds4

About N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide

N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide (PubChem CID 16825588) has the molecular formula C16H21N3O7S and a molecular weight of 399.43 g/mol. Its IUPAC name is N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide
PubChem CID16825588
Molecular FormulaC16H21N3O7S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC NameN'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O7S/c1-17-15(20)16(21)18-10-14-19(5-2-6-26-14)27(22,23)11-3-4-12-13(9-11)25-8-7-24-12/h3-4,9,14H,2,5-8,10H2,1H3,(H,17,20)(H,18,21)
InChIKeySBLGVNMVCDIZEN-UHFFFAOYSA-N
XLogP-0.94
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide?
The IUPAC name of N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide (CID 16825588) is N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide.
What is the SMILES notation for N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide?
The canonical SMILES for N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide is CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide?
The InChIKey is SBLGVNMVCDIZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O7S/c1-17-15(20)16(21)18-10-14-19(5-2-6-26-14)27(22,23)11-3-4-12-13(9-11)25-8-7-24-12/h3-4,9,14H,2,5-8,10H2,1H3,(H,17,20)(H,18,21).
What are the key properties of N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide?
N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide has a molecular weight of 399.43 g/mol, XLogP of -0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-methyloxamide is sourced from PubChem (CID 16825588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).