N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide

C9H10F3N3O4S — CID 22222383

IUPACN-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESNCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O4S/c10-9(11,12)6-1-2-8(7(5-6)15(16)17)20(18,19)14-4-3-13/h1-2,5,14H,3-4,13H2
InChIKeyHIHNZUVPTJXHPS-UHFFFAOYSA-N
MW313.26 g/mol
LogP0.85
Rot. Bonds5

About N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide

N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22222383) has the molecular formula C9H10F3N3O4S and a molecular weight of 313.26 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22222383
Molecular FormulaC9H10F3N3O4S
Molecular Weight313.26 g/mol
Exact Mass313.03
IUPAC NameN-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESNCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O4S/c10-9(11,12)6-1-2-8(7(5-6)15(16)17)20(18,19)14-4-3-13/h1-2,5,14H,3-4,13H2
InChIKeyHIHNZUVPTJXHPS-UHFFFAOYSA-N
XLogP0.85
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide (CID 22222383) is N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide is NCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HIHNZUVPTJXHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4S/c10-9(11,12)6-1-2-8(7(5-6)15(16)17)20(18,19)14-4-3-13/h1-2,5,14H,3-4,13H2.
What are the key properties of N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 313.26 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22222383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).