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

C15H21FN2O3S — CID 129482096

IUPAC(4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCc1ccc(F)c(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)c1
InChIInChI=1S/C15H21FN2O3S/c1-11-3-4-12(16)15(9-11)22(19,20)18-6-5-14-13(10-18)17(2)7-8-21-14/h3-4,9,13-14H,5-8,10H2,1-2H3/t13-,14-/m0/s1
InChIKeyCKVRGJRTYQVCCN-KBPBESRZSA-N
MW328.41 g/mol
LogP1.23
Rot. Bonds2

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

(4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (PubChem CID 129482096) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is (4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
PubChem CID129482096
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name(4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCc1ccc(F)c(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)c1
InChIInChI=1S/C15H21FN2O3S/c1-11-3-4-12(16)15(9-11)22(19,20)18-6-5-14-13(10-18)17(2)7-8-21-14/h3-4,9,13-14H,5-8,10H2,1-2H3/t13-,14-/m0/s1
InChIKeyCKVRGJRTYQVCCN-KBPBESRZSA-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,8aS)-6-(2-fluoro-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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Related Compounds

(4aS,8aR)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129482098
6-(2,5-difluorophenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 128964327
(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
(4aS,8aR)-6-(2-chloro-4-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129350248
(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
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
1-(2-fluoro-5-methylphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62535415
3-(2,5-dimethylpyrrolidin-1-yl)-1-(2-fluoro-5-methylphenyl)sulfonylpiperidine
CID 47811921
(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine
CID 104975157
[4-[[(3R)-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]methanol
CID 97122597
[4-[[(3S)-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]methanol
CID 97122596
(4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 139013720

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (CID 129482096) is (4aS,8aS)-6-(2-fluoro-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 (4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is Cc1ccc(F)c(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)c1.
What is the InChIKey of (4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The InChIKey is CKVRGJRTYQVCCN-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-11-3-4-12(16)15(9-11)22(19,20)18-6-5-14-13(10-18)17(2)7-8-21-14/h3-4,9,13-14H,5-8,10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
(4aS,8aS)-6-(2-fluoro-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 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,8aS)-6-(2-fluoro-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 129482096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).