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

C21H28ClN3O5S — CID 3467637

IUPACN'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN3O5S/c22-17-7-9-18(10-8-17)31(28,29)25-13-4-14-30-19(25)15-24-21(27)20(26)23-12-11-16-5-2-1-3-6-16/h5,7-10,19H,1-4,6,11-15H2,(H,23,26)(H,24,27)
InChIKeyDIORHQVJZIHDKR-UHFFFAOYSA-N
MW469.99 g/mol
LogP2.20
Rot. Bonds7

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

N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide (PubChem CID 3467637) has the molecular formula C21H28ClN3O5S and a molecular weight of 469.99 g/mol. Its IUPAC name is N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
PubChem CID3467637
Molecular FormulaC21H28ClN3O5S
Molecular Weight469.99 g/mol
Exact Mass469.14
IUPAC NameN'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN3O5S/c22-17-7-9-18(10-8-17)31(28,29)25-13-4-14-30-19(25)15-24-21(27)20(26)23-12-11-16-5-2-1-3-6-16/h5,7-10,19H,1-4,6,11-15H2,(H,23,26)(H,24,27)
InChIKeyDIORHQVJZIHDKR-UHFFFAOYSA-N
XLogP2.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-N'-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130121
N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562438
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-(3-phenylpropyl)oxamide
CID 18562588
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 41130072
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
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140326
(2S)-1-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-2-carboxamide
CID 92887732
N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 42399503
N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
CID 40785491

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide?
The IUPAC name of N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide (CID 3467637) is N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide?
The canonical SMILES for N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide is O=C(NCCC1=CCCCC1)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-[2-(cyclohexen-1-yl)ethyl]oxamide?
The InChIKey is DIORHQVJZIHDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O5S/c22-17-7-9-18(10-8-17)31(28,29)25-13-4-14-30-19(25)15-24-21(27)20(26)23-12-11-16-5-2-1-3-6-16/h5,7-10,19H,1-4,6,11-15H2,(H,23,26)(H,24,27).
What are the key properties of N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide?
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide has a molecular weight of 469.99 g/mol, XLogP of 2.20, 7 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-[2-(cyclohexen-1-yl)ethyl]oxamide is sourced from PubChem (CID 3467637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).