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

C21H27N3O7S — CID 41130970

IUPACN-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccco2)cc1C
InChIInChI=1S/C21H27N3O7S/c1-15-13-17(6-7-18(15)29-2)32(27,28)24-10-4-12-31-19(24)14-23-21(26)20(25)22-9-8-16-5-3-11-30-16/h3,5-7,11,13,19H,4,8-10,12,14H2,1-2H3,(H,22,25)(H,23,26)/t19-/m1/s1
InChIKeyNCMWFVVBNDWHIM-LJQANCHMSA-N
MW465.53 g/mol
LogP0.81
Rot. Bonds8

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

N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 41130970) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID41130970
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC NameN-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccco2)cc1C
InChIInChI=1S/C21H27N3O7S/c1-15-13-17(6-7-18(15)29-2)32(27,28)24-10-4-12-31-19(24)14-23-21(26)20(25)22-9-8-16-5-3-11-30-16/h3,5-7,11,13,19H,4,8-10,12,14H2,1-2H3,(H,22,25)(H,23,26)/t19-/m1/s1
InChIKeyNCMWFVVBNDWHIM-LJQANCHMSA-N
XLogP0.81
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
CID 7032451
N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 16825565
N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 30484616
N'-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 16825710
N'-(furan-2-ylmethyl)-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42427992
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-[2-(diethylamino)ethyl]-N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16807575
N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 41130674
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 16825643
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41130776
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-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 41130970) is N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccco2)cc1C.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is NCMWFVVBNDWHIM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-15-13-17(6-7-18(15)29-2)32(27,28)24-10-4-12-31-19(24)14-23-21(26)20(25)22-9-8-16-5-3-11-30-16/h3,5-7,11,13,19H,4,8-10,12,14H2,1-2H3,(H,22,25)(H,23,26)/t19-/m1/s1.
What are the key properties of N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 465.53 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 41130970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).