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

C21H24FN3O6S — CID 41130280

IUPACN'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C21H24FN3O6S/c1-30-16-7-9-17(10-8-16)32(28,29)25-11-4-12-31-19(25)14-24-21(27)20(26)23-13-15-5-2-3-6-18(15)22/h2-3,5-10,19H,4,11-14H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyQKNBFEWCUQPKPN-IBGZPJMESA-N
MW465.50 g/mol
LogP1.00
Rot. Bonds7

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

N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 41130280) has the molecular formula C21H24FN3O6S and a molecular weight of 465.50 g/mol. Its IUPAC name is N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID41130280
Molecular FormulaC21H24FN3O6S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC NameN'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C21H24FN3O6S/c1-30-16-7-9-17(10-8-16)32(28,29)25-11-4-12-31-19(25)14-24-21(27)20(26)23-13-15-5-2-3-6-18(15)22/h2-3,5-10,19H,4,11-14H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyQKNBFEWCUQPKPN-IBGZPJMESA-N
XLogP1.00
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(furan-2-ylmethyl)-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42427992
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561376
N-(2-methoxyethyl)-N'-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130177
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 41130214
N-[[(2S)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131259
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 16808147
N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide
CID 41131169
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41130776
N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562438
N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 16825591
N-[2-(2-methoxyphenyl)ethyl]-N'-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140108
N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 41092772

Frequently Asked Questions

What is the IUPAC name of N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 41130280) is N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2F)cc1.
What is the InChIKey of N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is QKNBFEWCUQPKPN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24FN3O6S/c1-30-16-7-9-17(10-8-16)32(28,29)25-11-4-12-31-19(25)14-24-21(27)20(26)23-13-15-5-2-3-6-18(15)22/h2-3,5-10,19H,4,11-14H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1.
What are the key properties of N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 465.50 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 41130280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).