N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide

C20H31N3O7S — CID 16825643

IUPACN'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC(C)C)cc1OC
InChIInChI=1S/C20H31N3O7S/c1-14(2)8-9-21-19(24)20(25)22-13-18-23(10-5-11-30-18)31(26,27)15-6-7-16(28-3)17(12-15)29-4/h6-7,12,14,18H,5,8-11,13H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyCNDREYOJMDLAAA-UHFFFAOYSA-N
MW457.55 g/mol
LogP0.72
Rot. Bonds9

About N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide

N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide (PubChem CID 16825643) has the molecular formula C20H31N3O7S and a molecular weight of 457.55 g/mol. Its IUPAC name is N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
PubChem CID16825643
Molecular FormulaC20H31N3O7S
Molecular Weight457.55 g/mol
Exact Mass457.19
IUPAC NameN'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC(C)C)cc1OC
InChIInChI=1S/C20H31N3O7S/c1-14(2)8-9-21-19(24)20(25)22-13-18-23(10-5-11-30-18)31(26,27)15-6-7-16(28-3)17(12-15)29-4/h6-7,12,14,18H,5,8-11,13H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyCNDREYOJMDLAAA-UHFFFAOYSA-N
XLogP0.72
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 50.72
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-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130680
N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 41130674
N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 41130454
N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 16825640
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 18561446
N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
CID 7032451
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 93473012
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 16807564
N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 41130705
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41130776
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 41106491
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 16807567

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide?
The IUPAC name of N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide (CID 16825643) is N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide.
What is the SMILES notation for N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide?
The canonical SMILES for N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide is COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC(C)C)cc1OC.
What is the InChIKey of N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide?
The InChIKey is CNDREYOJMDLAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O7S/c1-14(2)8-9-21-19(24)20(25)22-13-18-23(10-5-11-30-18)31(26,27)15-6-7-16(28-3)17(12-15)29-4/h6-7,12,14,18H,5,8-11,13H2,1-4H3,(H,21,24)(H,22,25).
What are the key properties of N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide?
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide has a molecular weight of 457.55 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide is sourced from PubChem (CID 16825643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).