N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C18H27FN4O5S — CID 16808165

IUPACN-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCN(C)C
InChIInChI=1S/C18H27FN4O5S/c1-13-11-14(19)5-6-15(13)29(26,27)23-8-4-10-28-16(23)12-21-18(25)17(24)20-7-9-22(2)3/h5-6,11,16H,4,7-10,12H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyMPGSRHNHOQBFCF-UHFFFAOYSA-N
MW430.50 g/mol
LogP-0.33
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 16808165) has the molecular formula C18H27FN4O5S and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID16808165
Molecular FormulaC18H27FN4O5S
Molecular Weight430.50 g/mol
Exact Mass430.17
IUPAC NameN-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCN(C)C
InChIInChI=1S/C18H27FN4O5S/c1-13-11-14(19)5-6-15(13)29(26,27)23-8-4-10-28-16(23)12-21-18(25)17(24)20-7-9-22(2)3/h5-6,11,16H,4,7-10,12H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyMPGSRHNHOQBFCF-UHFFFAOYSA-N
XLogP-0.33
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 5-0.33
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'-[[(2R)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-hydroxypropyl)oxamide
CID 7206976
N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 18562531
N'-[[(2R)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 7206967
N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 7206997
N-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 18562547
N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 16807569
N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41131080
N'-[2-(dimethylamino)ethyl]-N-[2-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41196962
N-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 18562538
N-[[(2R)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 41106501
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16807591
N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 40785400

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 16808165) is N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCN(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is MPGSRHNHOQBFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O5S/c1-13-11-14(19)5-6-15(13)29(26,27)23-8-4-10-28-16(23)12-21-18(25)17(24)20-7-9-22(2)3/h5-6,11,16H,4,7-10,12H2,1-3H3,(H,20,24)(H,21,25).
What are the key properties of N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 430.50 g/mol, XLogP of -0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 16808165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).