(4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide

C24H23F3N4O6S — CID 139531206

About (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide

(4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide (PubChem CID 139531206) has the molecular formula C24H23F3N4O6S and a molecular weight of 552.53 g/mol. Its IUPAC name is (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide.

Molecular Properties

• Compound Name: (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
• PubChem CID: 139531206
• Molecular Formula: C24H23F3N4O6S
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.13
• IUPAC Name: (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
• SMILES: COc1cc(-c2cccc(C(F)(F)F)c2)ccc1N1C(=O)CO[C@H]2CN(S(=O)(=O)Nc3ccon3)CC[C@@H]21
• InChI: InChI=1S/C24H23F3N4O6S/c1-35-20-12-16(15-3-2-4-17(11-15)24(25,26)27)5-6-18(20)31-19-7-9-30(13-21(19)36-14-23(31)32)38(33,34)29-22-8-10-37-28-22/h2-6,8,10-12,19,21H,7,9,13-14H2,1H3,(H,28,29)/t19-,21-/m0/s1
• InChIKey: RUDQLGKCIHWLQY-FPOVZHCZSA-N
• XLogP: 3.53
• TPSA: 114.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?

The IUPAC name of (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide (CID 139531206) is (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide.

What is the SMILES notation for (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?

The canonical SMILES for (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide is COc1cc(-c2cccc(C(F)(F)F)c2)ccc1N1C(=O)CO[C@H]2CN(S(=O)(=O)Nc3ccon3)CC[C@@H]21.

What is the InChIKey of (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?

The InChIKey is RUDQLGKCIHWLQY-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H23F3N4O6S/c1-35-20-12-16(15-3-2-4-17(11-15)24(25,26)27)5-6-18(20)31-19-7-9-30(13-21(19)36-14-23(31)32)38(33,34)29-22-8-10-37-28-22/h2-6,8,10-12,19,21H,7,9,13-14H2,1H3,(H,28,29)/t19-,21-/m0/s1.

What are the key properties of (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?

(4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide has a molecular weight of 552.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide is sourced from PubChem (CID 139531206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).