N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide

C17H25N3O5S — CID 18562457

IUPACN-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H25N3O5S/c1-13(2)11-18-16(21)17(22)19-12-15-20(9-6-10-25-15)26(23,24)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyRJENLMHBHAYTSR-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.31
Rot. Bonds6

About N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide

N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide (PubChem CID 18562457) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
PubChem CID18562457
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC NameN-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H25N3O5S/c1-13(2)11-18-16(21)17(22)19-12-15-20(9-6-10-25-15)26(23,24)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyRJENLMHBHAYTSR-UHFFFAOYSA-N
XLogP0.31
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[[(2S)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide
CID 7066730
N-[[(2S)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-cyclohexyloxamide
CID 7032144
N-[[(2R)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(furan-2-ylmethyl)oxamide
CID 7032148
N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 7206997
N-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 18562547
N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562508
N'-[[(2S)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 41130441
N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 42427977
N-ethyl-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 3275625
N-[[(2S)-3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 41140136
N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 41130454
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 18562588

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide?
The IUPAC name of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide (CID 18562457) is N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide.
What is the SMILES notation for N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide?
The canonical SMILES for N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide is CC(C)CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide?
The InChIKey is RJENLMHBHAYTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-13(2)11-18-16(21)17(22)19-12-15-20(9-6-10-25-15)26(23,24)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide?
N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide has a molecular weight of 383.47 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide is sourced from PubChem (CID 18562457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).