(4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

C15H20F2N2O3S — CID 129482919

IUPAC(4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCc1cc(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)c(F)cc1F
InChIInChI=1S/C15H20F2N2O3S/c1-10-7-15(12(17)8-11(10)16)23(20,21)19-4-3-14-13(9-19)18(2)5-6-22-14/h7-8,13-14H,3-6,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyFGFFXBYRUAJXOA-KGLIPLIRSA-N
MW346.40 g/mol
LogP1.37
Rot. Bonds2

About (4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

(4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (PubChem CID 129482919) has the molecular formula C15H20F2N2O3S and a molecular weight of 346.40 g/mol. Its IUPAC name is (4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
PubChem CID129482919
Molecular FormulaC15H20F2N2O3S
Molecular Weight346.40 g/mol
Exact Mass346.12
IUPAC Name(4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCc1cc(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)c(F)cc1F
InChIInChI=1S/C15H20F2N2O3S/c1-10-7-15(12(17)8-11(10)16)23(20,21)19-4-3-14-13(9-19)18(2)5-6-22-14/h7-8,13-14H,3-6,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyFGFFXBYRUAJXOA-KGLIPLIRSA-N
XLogP1.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The IUPAC name of (4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (CID 129482919) is (4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.
What is the SMILES notation for (4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The canonical SMILES for (4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is Cc1cc(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)c(F)cc1F.
What is the InChIKey of (4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The InChIKey is FGFFXBYRUAJXOA-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20F2N2O3S/c1-10-7-15(12(17)8-11(10)16)23(20,21)19-4-3-14-13(9-19)18(2)5-6-22-14/h7-8,13-14H,3-6,9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
(4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine has a molecular weight of 346.40 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is sourced from PubChem (CID 129482919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).