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

C18H26FN3O5S — CID 7206997

IUPACN-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCC(C)C
InChIInChI=1S/C18H26FN3O5S/c1-12(2)10-20-17(23)18(24)21-11-16-22(7-4-8-27-16)28(25,26)15-6-5-14(19)9-13(15)3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyYFADWFBNCMXHPZ-INIZCTEOSA-N
MW415.49 g/mol
LogP0.76
Rot. Bonds6

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

N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide (PubChem CID 7206997) has the molecular formula C18H26FN3O5S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
PubChem CID7206997
Molecular FormulaC18H26FN3O5S
Molecular Weight415.49 g/mol
Exact Mass415.16
IUPAC NameN-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCC(C)C
InChIInChI=1S/C18H26FN3O5S/c1-12(2)10-20-17(23)18(24)21-11-16-22(7-4-8-27-16)28(25,26)15-6-5-14(19)9-13(15)3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyYFADWFBNCMXHPZ-INIZCTEOSA-N
XLogP0.76
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.76
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-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 18562547
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-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 16808165
N-[[(2R)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 41106501
N-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 18562538
N'-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41131080
N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 18562457
N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
CID 7207050
N'-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 30469604
3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane
CID 110739875

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide?
The IUPAC name of N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide (CID 7206997) is N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide.
What is the SMILES notation for N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide?
The canonical SMILES for N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide is Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCC(C)C.
What is the InChIKey of N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide?
The InChIKey is YFADWFBNCMXHPZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26FN3O5S/c1-12(2)10-20-17(23)18(24)21-11-16-22(7-4-8-27-16)28(25,26)15-6-5-14(19)9-13(15)3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3,(H,20,23)(H,21,24)/t16-/m0/s1.
What are the key properties of N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide?
N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide has a molecular weight of 415.49 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(2-methylpropyl)oxamide is sourced from PubChem (CID 7206997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).