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

C18H25N3O7S — CID 41130448

IUPACN'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O7S/c1-2-6-19-17(22)18(23)20-12-16-21(7-3-8-28-16)29(24,25)13-4-5-14-15(11-13)27-10-9-26-14/h4-5,11,16H,2-3,6-10,12H2,1H3,(H,19,22)(H,20,23)/t16-/m1/s1
InChIKeyDJQRMPAUVHOOST-MRXNPFEDSA-N
MW427.48 g/mol
LogP-0.16
Rot. Bonds6

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

N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide (PubChem CID 41130448) has the molecular formula C18H25N3O7S and a molecular weight of 427.48 g/mol. Its IUPAC name is N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide.

Molecular Properties

Compound NameN'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide
PubChem CID41130448
Molecular FormulaC18H25N3O7S
Molecular Weight427.48 g/mol
Exact Mass427.14
IUPAC NameN'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O7S/c1-2-6-19-17(22)18(23)20-12-16-21(7-3-8-28-16)29(24,25)13-4-5-14-15(11-13)27-10-9-26-14/h4-5,11,16H,2-3,6-10,12H2,1H3,(H,19,22)(H,20,23)/t16-/m1/s1
InChIKeyDJQRMPAUVHOOST-MRXNPFEDSA-N
XLogP-0.16
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130467
N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130469
N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 41130454
N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 42428002
N'-cyclopentyl-N-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
CID 42427999
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 18562471
N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 18561420
N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 42399417
N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130680
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7206991
N-propyl-N'-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562479
N-ethyl-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 3275625

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide?
The IUPAC name of N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide (CID 41130448) is N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide.
What is the SMILES notation for N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide?
The canonical SMILES for N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide is CCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide?
The InChIKey is DJQRMPAUVHOOST-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3O7S/c1-2-6-19-17(22)18(23)20-12-16-21(7-3-8-28-16)29(24,25)13-4-5-14-15(11-13)27-10-9-26-14/h4-5,11,16H,2-3,6-10,12H2,1H3,(H,19,22)(H,20,23)/t16-/m1/s1.
What are the key properties of N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide?
N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide has a molecular weight of 427.48 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide is sourced from PubChem (CID 41130448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).