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

C20H29N3O7S — CID 41130454

IUPACN'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H29N3O7S/c1-14(2)6-7-21-19(24)20(25)22-13-18-23(8-3-9-30-18)31(26,27)15-4-5-16-17(12-15)29-11-10-28-16/h4-5,12,14,18H,3,6-11,13H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeySQTHDEKPDMVKTF-SFHVURJKSA-N
MW455.53 g/mol
LogP0.47
Rot. Bonds7

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

N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide (PubChem CID 41130454) has the molecular formula C20H29N3O7S and a molecular weight of 455.53 g/mol. Its IUPAC name is N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide.

Molecular Properties

Compound NameN'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
PubChem CID41130454
Molecular FormulaC20H29N3O7S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC NameN'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H29N3O7S/c1-14(2)6-7-21-19(24)20(25)22-13-18-23(8-3-9-30-18)31(26,27)15-4-5-16-17(12-15)29-11-10-28-16/h4-5,12,14,18H,3,6-11,13H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeySQTHDEKPDMVKTF-SFHVURJKSA-N
XLogP0.47
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 50.47
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'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide
CID 41130448
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'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 16825643
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-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7197142
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-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 18562457
N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 41130674

Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide?
The IUPAC name of N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide (CID 41130454) is N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide.
What is the SMILES notation for N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide?
The canonical SMILES for N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide is CC(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide?
The InChIKey is SQTHDEKPDMVKTF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N3O7S/c1-14(2)6-7-21-19(24)20(25)22-13-18-23(8-3-9-30-18)31(26,27)15-4-5-16-17(12-15)29-11-10-28-16/h4-5,12,14,18H,3,6-11,13H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide?
N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide has a molecular weight of 455.53 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide is sourced from PubChem (CID 41130454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).