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

C22H26ClN3O5S — CID 18562588

IUPACN'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
SMILESO=C(NCCCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O5S/c23-18-9-11-19(12-10-18)32(29,30)26-14-5-15-31-20(26)16-25-22(28)21(27)24-13-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,20H,4-5,8,13-16H2,(H,24,27)(H,25,28)
InChIKeyAYIDSXRNQHRTQT-UHFFFAOYSA-N
MW479.99 g/mol
LogP1.94
Rot. Bonds8

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

N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide (PubChem CID 18562588) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
PubChem CID18562588
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC NameN'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
SMILESO=C(NCCCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O5S/c23-18-9-11-19(12-10-18)32(29,30)26-14-5-15-31-20(26)16-25-22(28)21(27)24-13-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,20H,4-5,8,13-16H2,(H,24,27)(H,25,28)
InChIKeyAYIDSXRNQHRTQT-UHFFFAOYSA-N
XLogP1.94
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562508
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-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562438
N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 41130072
N'-[[(2S)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 41130441
N'-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 41131122
N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
CID 40785491
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 3467637
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'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide?
The IUPAC name of N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide (CID 18562588) is N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide.
What is the SMILES notation for N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide?
The canonical SMILES for N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide is O=C(NCCCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide?
The InChIKey is AYIDSXRNQHRTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c23-18-9-11-19(12-10-18)32(29,30)26-14-5-15-31-20(26)16-25-22(28)21(27)24-13-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,20H,4-5,8,13-16H2,(H,24,27)(H,25,28).
What are the key properties of N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide?
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide has a molecular weight of 479.99 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide is sourced from PubChem (CID 18562588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).