5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

C9H9F4NO3S — CID 82714803

IUPAC5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C9H9F4NO3S/c1-6-2-3-7(10)4-8(6)18(15,16)14-17-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyOGXYAAQEMPPEGG-UHFFFAOYSA-N
MW287.23 g/mol
LogP1.91
Rot. Bonds4

About 5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 82714803) has the molecular formula C9H9F4NO3S and a molecular weight of 287.23 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID82714803
Molecular FormulaC9H9F4NO3S
Molecular Weight287.23 g/mol
Exact Mass287.02
IUPAC Name5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C9H9F4NO3S/c1-6-2-3-7(10)4-8(6)18(15,16)14-17-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyOGXYAAQEMPPEGG-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715590
2-methoxy-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715039
N-tert-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 47190028
3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712683
N-(1-amino-2-methylpropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61124375
5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide
CID 3682827
5-bromo-2-methyl-N-(2,2,2-trifluoroethoxy)thiophene-3-sulfonamide
CID 82714354
2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715012
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 102695281
5-fluoro-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 47309539
1-(5-fluoro-2-methylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 105371326
5-tert-butyl-N-ethoxy-2-methylbenzenesulfonamide
CID 115279308

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 82714803) is 5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)NOCC(F)(F)F.
What is the InChIKey of 5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is OGXYAAQEMPPEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NO3S/c1-6-2-3-7(10)4-8(6)18(15,16)14-17-5-9(11,12)13/h2-4,14H,5H2,1H3.
What are the key properties of 5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 287.23 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 82714803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).