N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide

C₁₆H₁₈FNO₃S — CID 94622646

About N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide

N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 94622646) has the molecular formula C₁₆H₁₈FNO₃S and a molecular weight of 323.39 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
• PubChem CID: 94622646
• Molecular Formula: C₁₆H₁₈FNO₃S
• Molecular Weight: 323.39 g/mol
• Exact Mass: 323.10
• IUPAC Name: N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(C)c2cc(C)ccc2C)cc1F
• InChI: InChI=1S/C16H18FNO3S/c1-11-5-6-12(2)15(9-11)18(3)22(19,20)13-7-8-16(21-4)14(17)10-13/h5-10H,1-4H3
• InChIKey: WQBVZCKEIKDPPA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.39
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide?

The IUPAC name of N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide (CID 94622646) is N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)c2cc(C)ccc2C)cc1F.

What is the InChIKey of N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide?

The InChIKey is WQBVZCKEIKDPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-11-5-6-12(2)15(9-11)18(3)22(19,20)13-7-8-16(21-4)14(17)10-13/h5-10H,1-4H3.

What are the key properties of N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide?

N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 323.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 94622646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 94622646 — identifiers, structure, computed properties (public domain)

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