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

C10H12F3N3O4S — CID 62145688

IUPAC5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCN(CC(F)(F)F)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O4S/c1-2-15(6-10(11,12)13)21(19,20)9-5-7(14)3-4-8(9)16(17)18/h3-5H,2,6,14H2,1H3
InChIKeyLOUYPSYPIJBENA-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.75
Rot. Bonds5

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

5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 62145688) has the molecular formula C10H12F3N3O4S and a molecular weight of 327.28 g/mol. Its IUPAC name is 5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID62145688
Molecular FormulaC10H12F3N3O4S
Molecular Weight327.28 g/mol
Exact Mass327.05
IUPAC Name5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCN(CC(F)(F)F)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O4S/c1-2-15(6-10(11,12)13)21(19,20)9-5-7(14)3-4-8(9)16(17)18/h3-5H,2,6,14H2,1H3
InChIKeyLOUYPSYPIJBENA-UHFFFAOYSA-N
XLogP1.75
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
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

5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62159096
5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 81061940
5-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 107485920
2-amino-N-ethyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 55006792
4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 63691664
4-amino-2-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105488
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 79377211
5-amino-N,N,2-triethylbenzenesulfonamide
CID 43255626
5-amino-N,N-diethyl-2-methylbenzenesulfonamide
CID 3643281
5-amino-N,2-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60892303
5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 62158780

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 62145688) is 5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCN(CC(F)(F)F)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is LOUYPSYPIJBENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4S/c1-2-15(6-10(11,12)13)21(19,20)9-5-7(14)3-4-8(9)16(17)18/h3-5H,2,6,14H2,1H3.
What are the key properties of 5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 327.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 62145688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).