2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide

C9H12FNO5S2 — CID 61051748

IUPAC2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C9H12FNO5S2/c1-11(16-2)18(14,15)9-6-7(17(3,12)13)4-5-8(9)10/h4-6H,1-3H3
InChIKeyQJYXIUIDDSRFMJ-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.41
Rot. Bonds4

About 2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide

2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide (PubChem CID 61051748) has the molecular formula C9H12FNO5S2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide
PubChem CID61051748
Molecular FormulaC9H12FNO5S2
Molecular Weight297.33 g/mol
Exact Mass297.01
IUPAC Name2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C9H12FNO5S2/c1-11(16-2)18(14,15)9-6-7(17(3,12)13)4-5-8(9)10/h4-6H,1-3H3
InChIKeyQJYXIUIDDSRFMJ-UHFFFAOYSA-N
XLogP0.41
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-methyl-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 43571193
2-fluoro-5-methylsulfonylbenzenesulfonyl fluoride
CID 122236189
N-(2-aminopropyl)-2-fluoro-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 63767352
N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43454763
5-amino-3-fluoro-N-methoxy-N,2-dimethylbenzenesulfonamide
CID 79896813
2-[ethyl-(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]acetamide
CID 103101779
N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61350717
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61046290
N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 66183403
2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 104760016
N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 64973761
N'-(2-fluoro-5-methylsulfonylphenyl)sulfonylacetohydrazide
CID 61217431

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide (CID 61051748) is 2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide is CON(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide?
The InChIKey is QJYXIUIDDSRFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO5S2/c1-11(16-2)18(14,15)9-6-7(17(3,12)13)4-5-8(9)10/h4-6H,1-3H3.
What are the key properties of 2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide?
2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide has a molecular weight of 297.33 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 61051748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).