4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide

C13H16FNO5S2 — CID 110290112

IUPAC4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C13H16FNO5S2/c1-9-6-10(14)2-3-13(9)22(18,19)15-4-5-20-12-8-21(16,17)7-11(12)15/h2-3,6,11-12H,4-5,7-8H2,1H3
InChIKeyGTQUZVVWCYUACV-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.32
Rot. Bonds2

About 4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide

4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide (PubChem CID 110290112) has the molecular formula C13H16FNO5S2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
PubChem CID110290112
Molecular FormulaC13H16FNO5S2
Molecular Weight349.41 g/mol
Exact Mass349.05
IUPAC Name4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C13H16FNO5S2/c1-9-6-10(14)2-3-13(9)22(18,19)15-4-5-20-12-8-21(16,17)7-11(12)15/h2-3,6,11-12H,4-5,7-8H2,1H3
InChIKeyGTQUZVVWCYUACV-UHFFFAOYSA-N
XLogP0.32
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide with MolForge

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Related Compounds

4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290104
4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290131
4-(4-methoxy-3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290114
(4aS,8aR)-4-(5-fluoro-2-methylphenyl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129485397
3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane
CID 110739875
4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290101
4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314590
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 107327036
2-(bromomethyl)-4-(4-fluoro-2-methylphenyl)sulfonylmorpholine
CID 81212406
2-(chloromethyl)-4-(4-fluoro-2-methylphenyl)sulfonylmorpholine
CID 81211432
(4aR,8aR)-4-(2-fluoro-4-methylphenyl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129484722
(1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 72903992

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide (CID 110290112) is 4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide is Cc1cc(F)ccc1S(=O)(=O)N1CCOC2CS(=O)(=O)CC21.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The InChIKey is GTQUZVVWCYUACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S2/c1-9-6-10(14)2-3-13(9)22(18,19)15-4-5-20-12-8-21(16,17)7-11(12)15/h2-3,6,11-12H,4-5,7-8H2,1H3.
What are the key properties of 4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide has a molecular weight of 349.41 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide is sourced from PubChem (CID 110290112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).