4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride

C29H26ClF2N4O8S2+ — CID 164950615

About 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride

4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride (PubChem CID 164950615) has the molecular formula C29H26ClF2N4O8S2+ and a molecular weight of 696.13 g/mol. Its IUPAC name is 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride.

Molecular Properties

• Compound Name: 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride
• PubChem CID: 164950615
• Molecular Formula: C29H26ClF2N4O8S2+
• Molecular Weight: 696.13 g/mol
• Exact Mass: 695.08
• IUPAC Name: 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride
• SMILES: C.COc1ccccc1S(=O)(=O)Cl.COc1ccccc1S(=O)(=O)Nc1noc2cccc(F)c12.Nc1noc2c1C(F)=C[C+]=C2
• InChI: InChI=1S/C14H11FN2O4S.C7H7ClO3S.C7H4FN2O.CH4/c1-20-10-6-2-3-8-12(10)22(18,19)17-14-13-9(15)5-4-7-11(13)21-16-14;1-11-6-4-2-3-5-7(6)12(8,9)10;8-4-2-1-3-5-6(4)7(9)10-11-5;/h2-8H,1H3,(H,16,17);2-5H,1H3;2-3H,(H2,9,10);1H4/q;;+1
• InChIKey: AMCAKTHMYSWAOR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 176.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.13
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride?

The IUPAC name of 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride (CID 164950615) is 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride.

What is the SMILES notation for 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride?

The canonical SMILES for 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride is C.COc1ccccc1S(=O)(=O)Cl.COc1ccccc1S(=O)(=O)Nc1noc2cccc(F)c12.Nc1noc2c1C(F)=C[C+]=C2.

What is the InChIKey of 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride?

The InChIKey is AMCAKTHMYSWAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4S.C7H7ClO3S.C7H4FN2O.CH4/c1-20-10-6-2-3-8-12(10)22(18,19)17-14-13-9(15)5-4-7-11(13)21-16-14;1-11-6-4-2-3-5-7(6)12(8,9)10;8-4-2-1-3-5-6(4)7(9)10-11-5;/h2-8H,1H3,(H,16,17);2-5H,1H3;2-3H,(H2,9,10);1H4/q;;+1;.

What are the key properties of 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride?

4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride has a molecular weight of 696.13 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-6H-1,2-benzoxazol-6-ylium-3-amine;N-(4-fluoro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide;methane;2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 164950615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).