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

C20H22ClN3O5S — CID 18562508

IUPACN'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O5S/c21-16-7-9-17(10-8-16)30(27,28)24-11-4-12-29-18(24)14-23-20(26)19(25)22-13-15-5-2-1-3-6-15/h1-3,5-10,18H,4,11-14H2,(H,22,25)(H,23,26)
InChIKeyYRHFJMZRZVEJMM-UHFFFAOYSA-N
MW451.93 g/mol
LogP1.51
Rot. Bonds6

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

N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 18562508) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID18562508
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC NameN'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O5S/c21-16-7-9-17(10-8-16)30(27,28)24-11-4-12-29-18(24)14-23-20(26)19(25)22-13-15-5-2-1-3-6-15/h1-3,5-10,18H,4,11-14H2,(H,22,25)(H,23,26)
InChIKeyYRHFJMZRZVEJMM-UHFFFAOYSA-N
XLogP1.51
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 51.51
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'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
N'-[(4-chlorophenyl)methyl]-N-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140325
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140326
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 18562588
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561526
N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 42399575
N'-[(2-chlorophenyl)methyl]-N-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399537
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7206991
N-[2-(4-chlorophenyl)ethyl]-N'-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130121
N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 42427977
N-[[(2R)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(furan-2-ylmethyl)oxamide
CID 7032148
N-[[(2S)-3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 41140136

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 18562508) is N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is O=C(NCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is YRHFJMZRZVEJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c21-16-7-9-17(10-8-16)30(27,28)24-11-4-12-29-18(24)14-23-20(26)19(25)22-13-15-5-2-1-3-6-15/h1-3,5-10,18H,4,11-14H2,(H,22,25)(H,23,26).
What are the key properties of N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 451.93 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 18562508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).