N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide

C22H27N3O5S — CID 42427977

IUPACN'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C22H27N3O5S/c1-17-8-10-19(11-9-17)31(28,29)25-14-5-15-30-20(25)16-24-22(27)21(26)23-13-12-18-6-3-2-4-7-18/h2-4,6-11,20H,5,12-16H2,1H3,(H,23,26)(H,24,27)/t20-/m1/s1
InChIKeyOIBNXAHYQZNKOS-HXUWFJFHSA-N
MW445.54 g/mol
LogP1.21
Rot. Bonds7

About N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide

N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide (PubChem CID 42427977) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
PubChem CID42427977
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C22H27N3O5S/c1-17-8-10-19(11-9-17)31(28,29)25-14-5-15-30-20(25)16-24-22(27)21(26)23-13-12-18-6-3-2-4-7-18/h2-4,6-11,20H,5,12-16H2,1H3,(H,23,26)(H,24,27)/t20-/m1/s1
InChIKeyOIBNXAHYQZNKOS-HXUWFJFHSA-N
XLogP1.21
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-chlorophenyl)ethyl]-N'-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130121
N'-[[(2S)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 41130441
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 18562588
N-ethyl-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 3275625
dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium
CID 7197066
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 41140072
N'-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 41131122
N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562508
N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562438
N-[2-(2-methoxyphenyl)ethyl]-N'-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399549
N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 16825565
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 41130214

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide (CID 42427977) is N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide is Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The InChIKey is OIBNXAHYQZNKOS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-17-8-10-19(11-9-17)31(28,29)25-14-5-15-30-20(25)16-24-22(27)21(26)23-13-12-18-6-3-2-4-7-18/h2-4,6-11,20H,5,12-16H2,1H3,(H,23,26)(H,24,27)/t20-/m1/s1.
What are the key properties of N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide?
N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide has a molecular weight of 445.54 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 42427977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).