5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide

C21H22ClFN4O5S — CID 138520632

About 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide

5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide (PubChem CID 138520632) has the molecular formula C21H22ClFN4O5S and a molecular weight of 496.95 g/mol. Its IUPAC name is 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide
• PubChem CID: 138520632
• Molecular Formula: C21H22ClFN4O5S
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.10
• IUPAC Name: 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide
• SMILES: Cc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc(Cl)c3c2OCCN3)c2n[nH]c(=O)o2)c1C
• InChI: InChI=1S/C21H22ClFN4O5S/c1-10-4-6-14(23)16(11(10)2)12(3)17(20-25-26-21(28)32-20)27-33(29,30)15-7-5-13(22)18-19(15)31-9-8-24-18/h4-7,12,17,24,27H,8-9H2,1-3H3,(H,26,28)/t12-,17+/m1/s1
• InChIKey: FBYQQBWWVQINBI-PXAZEXFGSA-N
• XLogP: 3.40
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide?

The IUPAC name of 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide (CID 138520632) is 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide.

What is the SMILES notation for 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide?

The canonical SMILES for 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide is Cc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc(Cl)c3c2OCCN3)c2n[nH]c(=O)o2)c1C.

What is the InChIKey of 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide?

The InChIKey is FBYQQBWWVQINBI-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H22ClFN4O5S/c1-10-4-6-14(23)16(11(10)2)12(3)17(20-25-26-21(28)32-20)27-33(29,30)15-7-5-13(22)18-19(15)31-9-8-24-18/h4-7,12,17,24,27H,8-9H2,1-3H3,(H,26,28)/t12-,17+/m1/s1.

What are the key properties of 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide?

5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide has a molecular weight of 496.95 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide is sourced from PubChem (CID 138520632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).