2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C8H8F3N3O4S — CID 62148380

IUPAC2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C8H8F3N3O4S/c9-8(10,11)4-13-19(17,18)7-3-5(14(15)16)1-2-6(7)12/h1-3,13H,4,12H2
InChIKeyCOAANGXUUQPHML-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.02
Rot. Bonds4

About 2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 62148380) has the molecular formula C8H8F3N3O4S and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID62148380
Molecular FormulaC8H8F3N3O4S
Molecular Weight299.23 g/mol
Exact Mass299.02
IUPAC Name2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C8H8F3N3O4S/c9-8(10,11)4-13-19(17,18)7-3-5(14(15)16)1-2-6(7)12/h1-3,13H,4,12H2
InChIKeyCOAANGXUUQPHML-UHFFFAOYSA-N
XLogP1.02
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148379
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 104829823
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide
CID 23322298
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 23322297
2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide
CID 62157894
2-amino-5-nitro-N-pyrimidin-2-ylbenzenesulfonamide
CID 62149589
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
4-nitro-2-(2,2,2-trifluoroethyl)aniline
CID 21397755

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 62148380) is 2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is COAANGXUUQPHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O4S/c9-8(10,11)4-13-19(17,18)7-3-5(14(15)16)1-2-6(7)12/h1-3,13H,4,12H2.
What are the key properties of 2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 299.23 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 62148380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).