N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C21H21F2N3O7S — CID 42428038

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C21H21F2N3O7S/c22-14-3-4-15(23)18(9-14)34(29,30)26-6-1-7-31-19(26)11-25-21(28)20(27)24-10-13-2-5-16-17(8-13)33-12-32-16/h2-5,8-9,19H,1,6-7,10-12H2,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyZAIKMYZLIVYBIG-IBGZPJMESA-N
MW497.48 g/mol
LogP0.86
Rot. Bonds6

About N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 42428038) has the molecular formula C21H21F2N3O7S and a molecular weight of 497.48 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID42428038
Molecular FormulaC21H21F2N3O7S
Molecular Weight497.48 g/mol
Exact Mass497.11
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C21H21F2N3O7S/c22-14-3-4-15(23)18(9-14)34(29,30)26-6-1-7-31-19(26)11-25-21(28)20(27)24-10-13-2-5-16-17(8-13)33-12-32-16/h2-5,8-9,19H,1,6-7,10-12H2,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyZAIKMYZLIVYBIG-IBGZPJMESA-N
XLogP0.86
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 50.86
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'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42427996
N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 18561457
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140132
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140270
N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 16825591
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428057
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
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-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 16807569
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'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 16807574
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 18562471

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 42428038) is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is ZAIKMYZLIVYBIG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21F2N3O7S/c22-14-3-4-15(23)18(9-14)34(29,30)26-6-1-7-31-19(26)11-25-21(28)20(27)24-10-13-2-5-16-17(8-13)33-12-32-16/h2-5,8-9,19H,1,6-7,10-12H2,(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 497.48 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 42428038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).