2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide

C8H10F3N3O2S — CID 79467392

IUPAC2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide
SMILESNc1cc(NCC(F)(F)F)ccc1S(N)(=O)=O
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)4-14-5-1-2-7(6(12)3-5)17(13,15)16/h1-3,14H,4,12H2,(H2,13,15,16)
InChIKeyBREOEQBSPCSLKN-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.89
Rot. Bonds3

About 2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide

2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide (PubChem CID 79467392) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide
PubChem CID79467392
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide
SMILESNc1cc(NCC(F)(F)F)ccc1S(N)(=O)=O
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)4-14-5-1-2-7(6(12)3-5)17(13,15)16/h1-3,14H,4,12H2,(H2,13,15,16)
InChIKeyBREOEQBSPCSLKN-UHFFFAOYSA-N
XLogP0.89
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide
CID 79466378
2-amino-4-(2-hydroxyethylamino)benzenesulfonamide
CID 79467584
2-amino-4-(ethylamino)benzenesulfonamide
CID 79466329
2-amino-4-(2-methoxyethylamino)benzenesulfonamide
CID 79467385
2-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 79466680
2-amino-4-[4-(dimethylamino)butylamino]benzenesulfonamide
CID 79467510
2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide
CID 79467002
2-amino-4-(2-phenoxyethylamino)benzenesulfonamide
CID 79466327
2-amino-4-[(4-bromothiophen-2-yl)methylamino]benzenesulfonamide
CID 79466376
2-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
CID 107231585
2-[2-(3-amino-4-sulfamoylanilino)ethoxy]acetamide
CID 106234450
2-amino-4-[2-(1,3-thiazol-2-yl)ethylamino]benzenesulfonamide
CID 79466616

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide?
The IUPAC name of 2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide (CID 79467392) is 2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide?
The canonical SMILES for 2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide is Nc1cc(NCC(F)(F)F)ccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide?
The InChIKey is BREOEQBSPCSLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c9-8(10,11)4-14-5-1-2-7(6(12)3-5)17(13,15)16/h1-3,14H,4,12H2,(H2,13,15,16).
What are the key properties of 2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide?
2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide has a molecular weight of 269.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide is sourced from PubChem (CID 79467392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).