3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C9H8F4N2O4S — CID 115589530

IUPAC3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F4N2O4S/c1-14(5-9(11,12)13)20(18,19)7-4-2-3-6(10)8(7)15(16)17/h2-4H,5H2,1H3
InChIKeySOJSVEPZCBEZFH-UHFFFAOYSA-N
MW316.23 g/mol
LogP1.92
Rot. Bonds4

About 3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 115589530) has the molecular formula C9H8F4N2O4S and a molecular weight of 316.23 g/mol. Its IUPAC name is 3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID115589530
Molecular FormulaC9H8F4N2O4S
Molecular Weight316.23 g/mol
Exact Mass316.01
IUPAC Name3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F4N2O4S/c1-14(5-9(11,12)13)20(18,19)7-4-2-3-6(10)8(7)15(16)17/h2-4H,5H2,1H3
InChIKeySOJSVEPZCBEZFH-UHFFFAOYSA-N
XLogP1.92
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204
2-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]acetamide
CID 112686222
3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
CID 107199107
2-amino-3-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62058300
3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 115596412
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate
CID 115589541
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993732
N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993134
N-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307
3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 115992192
3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115663345

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 115589530) is 3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CN(CC(F)(F)F)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is SOJSVEPZCBEZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O4S/c1-14(5-9(11,12)13)20(18,19)7-4-2-3-6(10)8(7)15(16)17/h2-4H,5H2,1H3.
What are the key properties of 3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 316.23 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 115589530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).