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

C8H8F3N3O4S — CID 62148379

IUPAC4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8F3N3O4S/c9-8(10,11)4-13-19(17,18)7-2-1-5(12)3-6(7)14(15)16/h1-3,13H,4,12H2
InChIKeyCMYHDMJIQRTOLS-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.02
Rot. Bonds4

About 4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 62148379) has the molecular formula C8H8F3N3O4S and a molecular weight of 299.23 g/mol. Its IUPAC name is 4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID62148379
Molecular FormulaC8H8F3N3O4S
Molecular Weight299.23 g/mol
Exact Mass299.02
IUPAC Name4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8F3N3O4S/c9-8(10,11)4-13-19(17,18)7-2-1-5(12)3-6(7)14(15)16/h1-3,13H,4,12H2
InChIKeyCMYHDMJIQRTOLS-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'}

Analyze 4-amino-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

4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide
CID 114944051
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148380
5-amino-2-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 29033942
4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 62143223
4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 4962703
4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide
CID 62145077
4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101695
2-[(4-amino-2-nitrophenyl)sulfonylamino]-2-methylpropanamide
CID 62153300
4-amino-N-[2-(furan-2-yl)ethyl]-2-nitrobenzenesulfonamide
CID 62158762
4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 62145119
4-amino-2-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106407917
4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 106407733

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 62148379) is 4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NCC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is CMYHDMJIQRTOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O4S/c9-8(10,11)4-13-19(17,18)7-2-1-5(12)3-6(7)14(15)16/h1-3,13H,4,12H2.
What are the key properties of 4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-amino-2-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 4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 62148379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).