3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane

C12H16FNO3S — CID 110739875

IUPAC3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCOC1C
InChIInChI=1S/C12H16FNO3S/c1-9-8-11(13)4-5-12(9)18(15,16)14-6-3-7-17-10(14)2/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyITOBIZBHBMBSOE-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.89
Rot. Bonds2

About 3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane

3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane (PubChem CID 110739875) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane
PubChem CID110739875
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCOC1C
InChIInChI=1S/C12H16FNO3S/c1-9-8-11(13)4-5-12(9)18(15,16)14-6-3-7-17-10(14)2/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyITOBIZBHBMBSOE-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110286067
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
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
3-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methyl-1,3-oxazinane
CID 110739913
4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290112
1-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965432
2-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinane
CID 110739862

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane (CID 110739875) is 3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane is Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1C.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane?
The InChIKey is ITOBIZBHBMBSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-9-8-11(13)4-5-12(9)18(15,16)14-6-3-7-17-10(14)2/h4-5,8,10H,3,6-7H2,1-2H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane?
3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane has a molecular weight of 273.33 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane is sourced from PubChem (CID 110739875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).