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

C23H28FN3O6S — CID 41131080

IUPACN'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1
InChIInChI=1S/C23H28FN3O6S/c1-16-14-18(24)6-9-20(16)34(30,31)27-12-3-13-33-21(27)15-26-23(29)22(28)25-11-10-17-4-7-19(32-2)8-5-17/h4-9,14,21H,3,10-13,15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyRQANPGRTFKYDTE-NRFANRHFSA-N
MW493.56 g/mol
LogP1.35
Rot. Bonds8

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

N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide (PubChem CID 41131080) has the molecular formula C23H28FN3O6S and a molecular weight of 493.56 g/mol. Its IUPAC name is N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
PubChem CID41131080
Molecular FormulaC23H28FN3O6S
Molecular Weight493.56 g/mol
Exact Mass493.17
IUPAC NameN'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1
InChIInChI=1S/C23H28FN3O6S/c1-16-14-18(24)6-9-20(16)34(30,31)27-12-3-13-33-21(27)15-26-23(29)22(28)25-11-10-17-4-7-19(32-2)8-5-17/h4-9,14,21H,3,10-13,15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyRQANPGRTFKYDTE-NRFANRHFSA-N
XLogP1.35
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.35
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'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 18562531
N'-[[(2R)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 7206967
N'-[[(2R)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-hydroxypropyl)oxamide
CID 7206976
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 16808165
N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 7206997
N-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 18562547
N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562438
N'-[[(2S)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 41130441
N-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 18562538
N-[[(2R)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 41106501
N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 42399503
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561376

Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The IUPAC name of N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide (CID 41131080) is N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The canonical SMILES for N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1.
What is the InChIKey of N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The InChIKey is RQANPGRTFKYDTE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28FN3O6S/c1-16-14-18(24)6-9-20(16)34(30,31)27-12-3-13-33-21(27)15-26-23(29)22(28)25-11-10-17-4-7-19(32-2)8-5-17/h4-9,14,21H,3,10-13,15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m0/s1.
What are the key properties of N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide has a molecular weight of 493.56 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 41131080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).