N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C21H22FN3O7S — CID 42427996

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O7S/c22-15-3-5-16(6-4-15)33(28,29)25-8-1-9-30-19(25)12-24-21(27)20(26)23-11-14-2-7-17-18(10-14)32-13-31-17/h2-7,10,19H,1,8-9,11-13H2,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyIVZNCUSCYFSGDP-IBGZPJMESA-N
MW479.49 g/mol
LogP0.72
Rot. Bonds6

About N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 42427996) has the molecular formula C21H22FN3O7S and a molecular weight of 479.49 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID42427996
Molecular FormulaC21H22FN3O7S
Molecular Weight479.49 g/mol
Exact Mass479.12
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O7S/c22-15-3-5-16(6-4-15)33(28,29)25-8-1-9-30-19(25)12-24-21(27)20(26)23-11-14-2-7-17-18(10-14)32-13-31-17/h2-7,10,19H,1,8-9,11-13H2,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyIVZNCUSCYFSGDP-IBGZPJMESA-N
XLogP0.72
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 50.72
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-oxazolidin-2-yl]methyl]oxamide
CID 41140132
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428038
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'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428057
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-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 18561574
N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399546
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 18562471
N'-cyclopropyl-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7032440
N-[[(2S)-3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 41140136
N'-cyclopentyl-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561570

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 42427996) is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is IVZNCUSCYFSGDP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22FN3O7S/c22-15-3-5-16(6-4-15)33(28,29)25-8-1-9-30-19(25)12-24-21(27)20(26)23-11-14-2-7-17-18(10-14)32-13-31-17/h2-7,10,19H,1,8-9,11-13H2,(H,23,26)(H,24,27)/t19-/m0/s1.
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 479.49 g/mol, XLogP of 0.72, 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-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 42427996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).