3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide

C10H10F4N2O4S — CID 115663345

IUPAC3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C10H10F4N2O4S/c11-7-3-1-4-8(9(7)16(17)18)21(19,20)15-6-2-5-10(12,13)14/h1,3-4,15H,2,5-6H2
InChIKeyDBKVPWMHZQJTEF-UHFFFAOYSA-N
MW330.26 g/mol
LogP2.35
Rot. Bonds6

About 3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide

3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide (PubChem CID 115663345) has the molecular formula C10H10F4N2O4S and a molecular weight of 330.26 g/mol. Its IUPAC name is 3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
PubChem CID115663345
Molecular FormulaC10H10F4N2O4S
Molecular Weight330.26 g/mol
Exact Mass330.03
IUPAC Name3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C10H10F4N2O4S/c11-7-3-1-4-8(9(7)16(17)18)21(19,20)15-6-2-5-10(12,13)14/h1,3-4,15H,2,5-6H2
InChIKeyDBKVPWMHZQJTEF-UHFFFAOYSA-N
XLogP2.35
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)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-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486680
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966171
N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 103844648
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794131
3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115589530

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide (CID 115663345) is 3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide is O=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The InChIKey is DBKVPWMHZQJTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4N2O4S/c11-7-3-1-4-8(9(7)16(17)18)21(19,20)15-6-2-5-10(12,13)14/h1,3-4,15H,2,5-6H2.
What are the key properties of 3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide has a molecular weight of 330.26 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide is sourced from PubChem (CID 115663345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).