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

C23H29N3O5S — CID 41131178

IUPACN-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C23H29N3O5S/c1-16-9-10-18(3)20(13-16)32(29,30)26-11-6-12-31-21(26)15-25-23(28)22(27)24-14-19-8-5-4-7-17(19)2/h4-5,7-10,13,21H,6,11-12,14-15H2,1-3H3,(H,24,27)(H,25,28)/t21-/m0/s1
InChIKeyXOOHHNAPZDYRPV-NRFANRHFSA-N
MW459.57 g/mol
LogP1.78
Rot. Bonds6

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

N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide (PubChem CID 41131178) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
PubChem CID41131178
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C23H29N3O5S/c1-16-9-10-18(3)20(13-16)32(29,30)26-11-6-12-31-21(26)15-25-23(28)22(27)24-14-19-8-5-4-7-17(19)2/h4-5,7-10,13,21H,6,11-12,14-15H2,1-3H3,(H,24,27)(H,25,28)/t21-/m0/s1
InChIKeyXOOHHNAPZDYRPV-NRFANRHFSA-N
XLogP1.78
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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'-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 41131122
N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 41131151
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-[[(2S)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131259
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41130776
N-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41196894
N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 124761252
N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 16825591

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide?
The IUPAC name of N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide (CID 41131178) is N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide.
What is the SMILES notation for N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide?
The canonical SMILES for N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2C)c1.
What is the InChIKey of N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide?
The InChIKey is XOOHHNAPZDYRPV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-16-9-10-18(3)20(13-16)32(29,30)26-11-6-12-31-21(26)15-25-23(28)22(27)24-14-19-8-5-4-7-17(19)2/h4-5,7-10,13,21H,6,11-12,14-15H2,1-3H3,(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'-[(2-methylphenyl)methyl]oxamide?
N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide has a molecular weight of 459.57 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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'-[(2-methylphenyl)methyl]oxamide is sourced from PubChem (CID 41131178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).