N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide

C9H12FNO5S2 — CID 64973761

IUPACN-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCCONS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C9H12FNO5S2/c1-3-16-11-18(14,15)9-6-7(17(2,12)13)4-5-8(9)10/h4-6,11H,3H2,1-2H3
InChIKeyLDRWZSLSEPLIHF-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.46
Rot. Bonds5

About N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide

N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide (PubChem CID 64973761) has the molecular formula C9H12FNO5S2 and a molecular weight of 297.33 g/mol. Its IUPAC name is N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide
PubChem CID64973761
Molecular FormulaC9H12FNO5S2
Molecular Weight297.33 g/mol
Exact Mass297.01
IUPAC NameN-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCCONS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C9H12FNO5S2/c1-3-16-11-18(14,15)9-6-7(17(2,12)13)4-5-8(9)10/h4-6,11H,3H2,1-2H3
InChIKeyLDRWZSLSEPLIHF-UHFFFAOYSA-N
XLogP0.46
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyethyl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43591361
2-fluoro-N-[(2R)-2-hydroxypropyl]-5-methylsulfonylbenzenesulfonamide
CID 83058758
2-fluoro-5-methylsulfonyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60918249
2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
CID 43454734
N-(2,3-dihydroxypropyl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 66177540
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 104868981
2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 104760016
2-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 65034606
N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 65032315
2-fluoro-5-methylsulfonylbenzenesulfonyl fluoride
CID 122236189
N'-(2-fluoro-5-methylsulfonylphenyl)sulfonylacetohydrazide
CID 61217431
2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide
CID 61122446

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide (CID 64973761) is N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide is CCONS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The InChIKey is LDRWZSLSEPLIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO5S2/c1-3-16-11-18(14,15)9-6-7(17(2,12)13)4-5-8(9)10/h4-6,11H,3H2,1-2H3.
What are the key properties of N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide?
N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide has a molecular weight of 297.33 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 64973761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).