N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C22H26ClN3O6S — CID 18562438

IUPACN-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClN3O6S/c1-31-18-7-9-19(10-8-18)33(29,30)26-13-2-14-32-20(26)15-25-22(28)21(27)24-12-11-16-3-5-17(23)6-4-16/h3-10,20H,2,11-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyYBIWZGUMDJJSRX-UHFFFAOYSA-N
MW495.99 g/mol
LogP1.56
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 18562438) has the molecular formula C22H26ClN3O6S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID18562438
Molecular FormulaC22H26ClN3O6S
Molecular Weight495.99 g/mol
Exact Mass495.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClN3O6S/c1-31-18-7-9-19(10-8-18)33(29,30)26-13-2-14-32-20(26)15-25-22(28)21(27)24-12-11-16-3-5-17(23)6-4-16/h3-10,20H,2,11-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyYBIWZGUMDJJSRX-UHFFFAOYSA-N
XLogP1.56
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 51.56
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-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 42399503
N-[2-(4-chlorophenyl)ethyl]-N'-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130121
N-(2-methoxyethyl)-N'-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130177
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 16808147
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 18562588
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7206991
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 3467637
N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 42427977
N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41131080
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562508
N'-[(4-chlorophenyl)methyl]-N-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140325

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 18562438) is N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is YBIWZGUMDJJSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6S/c1-31-18-7-9-19(10-8-18)33(29,30)26-13-2-14-32-20(26)15-25-22(28)21(27)24-12-11-16-3-5-17(23)6-4-16/h3-10,20H,2,11-15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 495.99 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 18562438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).