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

C19H27N3O7S — CID 41130469

IUPACN-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H27N3O7S/c1-2-3-7-20-18(23)19(24)21-13-17-22(8-4-9-29-17)30(25,26)14-5-6-15-16(12-14)28-11-10-27-15/h5-6,12,17H,2-4,7-11,13H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1
InChIKeyHCDKOENCYNMCEE-KRWDZBQOSA-N
MW441.51 g/mol
LogP0.23
Rot. Bonds7

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

N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 41130469) has the molecular formula C19H27N3O7S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID41130469
Molecular FormulaC19H27N3O7S
Molecular Weight441.51 g/mol
Exact Mass441.16
IUPAC NameN-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H27N3O7S/c1-2-3-7-20-18(23)19(24)21-13-17-22(8-4-9-29-17)30(25,26)14-5-6-15-16(12-14)28-11-10-27-15/h5-6,12,17H,2-4,7-11,13H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1
InChIKeyHCDKOENCYNMCEE-KRWDZBQOSA-N
XLogP0.23
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-propyloxamide
CID 41130448
N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 41130454
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7206991
N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130680
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-ethyl-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 3275625
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 16825643

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide (CID 41130469) is N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide is CCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is HCDKOENCYNMCEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O7S/c1-2-3-7-20-18(23)19(24)21-13-17-22(8-4-9-29-17)30(25,26)14-5-6-15-16(12-14)28-11-10-27-15/h5-6,12,17H,2-4,7-11,13H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1.
What are the key properties of N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide?
N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 441.51 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 41130469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).