(1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine

C21H17BrFN3O3S — CID 164915431

About (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine

(1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine (PubChem CID 164915431) has the molecular formula C21H17BrFN3O3S and a molecular weight of 490.35 g/mol. Its IUPAC name is (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine.

Molecular Properties

• Compound Name: (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
• PubChem CID: 164915431
• Molecular Formula: C21H17BrFN3O3S
• Molecular Weight: 490.35 g/mol
• Exact Mass: 489.02
• IUPAC Name: (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
• SMILES: CS(=O)(=O)c1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3cc(Br)ccc23)n1
• InChI: InChI=1S/C21H17BrFN3O3S/c1-30(27,28)20-9-8-16(23)18(25-20)11-17(24)13-4-2-3-5-14(13)21-15-7-6-12(22)10-19(15)29-26-21/h2-10,17H,11,24H2,1H3/t17-/m0/s1
• InChIKey: JOQJRPGISSGNTL-KRWDZBQOSA-N
• XLogP: 4.44
• TPSA: 99.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.35
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine?

The IUPAC name of (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine (CID 164915431) is (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine.

What is the SMILES notation for (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine?

The canonical SMILES for (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine is CS(=O)(=O)c1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3cc(Br)ccc23)n1.

What is the InChIKey of (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine?

The InChIKey is JOQJRPGISSGNTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17BrFN3O3S/c1-30(27,28)20-9-8-16(23)18(25-20)11-17(24)13-4-2-3-5-14(13)21-15-7-6-12(22)10-19(15)29-26-21/h2-10,17H,11,24H2,1H3/t17-/m0/s1.

What are the key properties of (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine?

(1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine has a molecular weight of 490.35 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine is sourced from PubChem (CID 164915431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).