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

C17H24ClN3O5S — CID 7206991

IUPACN-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O5S/c1-2-3-9-19-16(22)17(23)20-12-15-21(10-4-11-26-15)27(24,25)14-7-5-13(18)6-8-14/h5-8,15H,2-4,9-12H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyCXZFNJLTIYHSRU-HNNXBMFYSA-N
MW417.92 g/mol
LogP1.11
Rot. Bonds7

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

N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 7206991) has the molecular formula C17H24ClN3O5S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID7206991
Molecular FormulaC17H24ClN3O5S
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC NameN-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O5S/c1-2-3-9-19-16(22)17(23)20-12-15-21(10-4-11-26-15)27(24,25)14-7-5-13(18)6-8-14/h5-8,15H,2-4,9-12H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyCXZFNJLTIYHSRU-HNNXBMFYSA-N
XLogP1.11
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 51.11
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'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 18562588
N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 41130072
N-butyl-N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130467
N-[2-(4-chlorophenyl)ethyl]-N'-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130121
N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130469
N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130680
N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
CID 40785491
N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562508
N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562438
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-[[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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 7206991) is N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is CCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is CXZFNJLTIYHSRU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24ClN3O5S/c1-2-3-9-19-16(22)17(23)20-12-15-21(10-4-11-26-15)27(24,25)14-7-5-13(18)6-8-14/h5-8,15H,2-4,9-12H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1.
What are the key properties of N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 417.92 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 7206991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).