4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

C9H8F4N2O5S — CID 107856720

IUPAC4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NOCC(F)(F)F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C9H8F4N2O5S/c1-5-2-6(3-7(8(5)10)15(16)17)21(18,19)14-20-4-9(11,12)13/h2-3,14H,4H2,1H3
InChIKeyWTMXOIJOSBDIHQ-UHFFFAOYSA-N
MW332.23 g/mol
LogP1.81
Rot. Bonds5

About 4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 107856720) has the molecular formula C9H8F4N2O5S and a molecular weight of 332.23 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID107856720
Molecular FormulaC9H8F4N2O5S
Molecular Weight332.23 g/mol
Exact Mass332.01
IUPAC Name4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NOCC(F)(F)F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C9H8F4N2O5S/c1-5-2-6(3-7(8(5)10)15(16)17)21(18,19)14-20-4-9(11,12)13/h2-3,14H,4H2,1H3
InChIKeyWTMXOIJOSBDIHQ-UHFFFAOYSA-N
XLogP1.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82714353
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421893
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382
2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715012
4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
CID 115421983
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 107856720) is 4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is Cc1cc(S(=O)(=O)NOCC(F)(F)F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is WTMXOIJOSBDIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O5S/c1-5-2-6(3-7(8(5)10)15(16)17)21(18,19)14-20-4-9(11,12)13/h2-3,14H,4H2,1H3.
What are the key properties of 4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 332.23 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 107856720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).