N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide

C23H29N3O6S — CID 41131151

IUPACN-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C23H29N3O6S/c1-16-8-9-17(2)20(12-16)33(29,30)26-10-5-11-32-21(26)15-25-23(28)22(27)24-14-18-6-4-7-19(13-18)31-3/h4,6-9,12-13,21H,5,10-11,14-15H2,1-3H3,(H,24,27)(H,25,28)/t21-/m0/s1
InChIKeyAEWRXUUMPALBSK-NRFANRHFSA-N
MW475.57 g/mol
LogP1.48
Rot. Bonds7

About N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide

N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide (PubChem CID 41131151) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide
PubChem CID41131151
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC NameN-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C23H29N3O6S/c1-16-8-9-17(2)20(12-16)33(29,30)26-10-5-11-32-21(26)15-25-23(28)22(27)24-14-18-6-4-7-19(13-18)31-3/h4,6-9,12-13,21H,5,10-11,14-15H2,1-3H3,(H,24,27)(H,25,28)/t21-/m0/s1
InChIKeyAEWRXUUMPALBSK-NRFANRHFSA-N
XLogP1.48
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.48
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-methoxyphenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130597
N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131178
N'-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 41131122
N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide
CID 41131169
N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
CID 7207050
N'-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-hydroxypropyl)oxamide
CID 7207037
N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide
CID 7207011
N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide
CID 18562557
N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 16825640
N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41131080
N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 124761252
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 41106491

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide?
The IUPAC name of N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide (CID 41131151) is N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide is COc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide?
The InChIKey is AEWRXUUMPALBSK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-16-8-9-17(2)20(12-16)33(29,30)26-10-5-11-32-21(26)15-25-23(28)22(27)24-14-18-6-4-7-19(13-18)31-3/h4,6-9,12-13,21H,5,10-11,14-15H2,1-3H3,(H,24,27)(H,25,28)/t21-/m0/s1.
What are the key properties of N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide?
N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide has a molecular weight of 475.57 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 41131151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).