2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide

C11H16F3N3O2S — CID 115992553

IUPAC2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
SMILESCCCN(CC(F)(F)F)c1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C11H16F3N3O2S/c1-2-6-17(7-11(12,13)14)8-4-3-5-9(10(8)15)20(16,18)19/h3-5H,2,6-7,15H2,1H3,(H2,16,18,19)
InChIKeySMOAXPWTNPXADJ-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.69
Rot. Bonds5

About 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide

2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide (PubChem CID 115992553) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
PubChem CID115992553
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC Name2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
SMILESCCCN(CC(F)(F)F)c1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C11H16F3N3O2S/c1-2-6-17(7-11(12,13)14)8-4-3-5-9(10(8)15)20(16,18)19/h3-5H,2,6-7,15H2,1H3,(H2,16,18,19)
InChIKeySMOAXPWTNPXADJ-UHFFFAOYSA-N
XLogP1.69
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-N-propyl-3-sulfamoylanilino)-N-methylacetamide
CID 115992518
2-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzenesulfonamide
CID 112674964
ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate
CID 115545578
1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine
CID 82002961
1-[2-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]phenyl]ethanone
CID 55010180
2-amino-3-(N-ethyl-4-fluoroanilino)benzenesulfonamide
CID 115992626
1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002554
2-amino-3-(N-ethyl-3-fluoroanilino)benzenesulfonamide
CID 115992583
1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 82003148
2-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 79519200
2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 114883728
2-amino-3-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62058300

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The IUPAC name of 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide (CID 115992553) is 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The canonical SMILES for 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide is CCCN(CC(F)(F)F)c1cccc(S(N)(=O)=O)c1N.
What is the InChIKey of 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The InChIKey is SMOAXPWTNPXADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c1-2-6-17(7-11(12,13)14)8-4-3-5-9(10(8)15)20(16,18)19/h3-5H,2,6-7,15H2,1H3,(H2,16,18,19).
What are the key properties of 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide has a molecular weight of 311.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide is sourced from PubChem (CID 115992553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).