(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

C15H21FN2O3S — CID 129485397

IUPAC(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
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21
InChIInChI=1S/C15H21FN2O3S/c1-11-3-4-12(16)9-15(11)22(19,20)18-7-8-21-14-5-6-17(2)10-13(14)18/h3-4,9,13-14H,5-8,10H2,1-2H3/t13-,14+/m0/s1
InChIKeyZTEAJVCFKRLNNG-UONOGXRCSA-N
MW328.41 g/mol
LogP1.23
Rot. Bonds2

About (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

(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 (PubChem CID 129485397) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129485397
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name(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
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21
InChIInChI=1S/C15H21FN2O3S/c1-11-3-4-12(16)9-15(11)22(19,20)18-7-8-21-14-5-6-17(2)10-13(14)18/h3-4,9,13-14H,5-8,10H2,1-2H3/t13-,14+/m0/s1
InChIKeyZTEAJVCFKRLNNG-UONOGXRCSA-N
XLogP1.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290112
5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile
CID 129485083
4-(1,2-dimethylimidazol-4-yl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 128970585
6-(2,5-difluorophenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 128964327
2-(chloromethyl)-4-(5-fluoro-2-methylphenyl)sulfonylmorpholine
CID 81211515
(4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129491399
[4-(5-fluoro-2-methylphenyl)sulfonylmorpholin-2-yl]methanamine
CID 61339337
(4aS,8aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129491400
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 107327036
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(F)cc1S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is ZTEAJVCFKRLNNG-UONOGXRCSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-11-3-4-12(16)9-15(11)22(19,20)18-7-8-21-14-5-6-17(2)10-13(14)18/h3-4,9,13-14H,5-8,10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 328.41 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129485397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).