N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide

C18H27N3O6S — CID 7032451

IUPACN-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC(C)C)cc1C
InChIInChI=1S/C18H27N3O6S/c1-12(2)20-18(23)17(22)19-11-16-21(8-5-9-27-16)28(24,25)14-6-7-15(26-4)13(3)10-14/h6-7,10,12,16H,5,8-9,11H2,1-4H3,(H,19,22)(H,20,23)/t16-/m1/s1
InChIKeyNYSLICIFGXBRGK-MRXNPFEDSA-N
MW413.50 g/mol
LogP0.38
Rot. Bonds6

About N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide

N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide (PubChem CID 7032451) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide.

Molecular Properties

Compound NameN-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
PubChem CID7032451
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC NameN-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC(C)C)cc1C
InChIInChI=1S/C18H27N3O6S/c1-12(2)20-18(23)17(22)19-11-16-21(8-5-9-27-16)28(24,25)14-6-7-15(26-4)13(3)10-14/h6-7,10,12,16H,5,8-9,11H2,1-4H3,(H,19,22)(H,20,23)/t16-/m1/s1
InChIKeyNYSLICIFGXBRGK-MRXNPFEDSA-N
XLogP0.38
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.38
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'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 30484616
N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130970
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 16825643
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16825556
N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 16825640
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41130776
N-[3-(dimethylamino)propyl]-N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140322
N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130680
N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 16825565
N-[2-(diethylamino)ethyl]-N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16807575
N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
CID 7207050
N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 41130674

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide?
The IUPAC name of N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide (CID 7032451) is N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide.
What is the SMILES notation for N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide?
The canonical SMILES for N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide is COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC(C)C)cc1C.
What is the InChIKey of N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide?
The InChIKey is NYSLICIFGXBRGK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-12(2)20-18(23)17(22)19-11-16-21(8-5-9-27-16)28(24,25)14-6-7-15(26-4)13(3)10-14/h6-7,10,12,16H,5,8-9,11H2,1-4H3,(H,19,22)(H,20,23)/t16-/m1/s1.
What are the key properties of N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide?
N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide has a molecular weight of 413.50 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide is sourced from PubChem (CID 7032451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).