3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide

C9H12F3N3O2S — CID 54887705

IUPAC3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
SMILESCN(CC(F)(F)F)c1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C9H12F3N3O2S/c1-15(5-9(10,11)12)7-2-6(13)3-8(4-7)18(14,16)17/h2-4H,5,13H2,1H3,(H2,14,16,17)
InChIKeyGYMPMMRUVFELNS-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.91
Rot. Bonds3

About 3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide

3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide (PubChem CID 54887705) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
PubChem CID54887705
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
SMILESCN(CC(F)(F)F)c1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C9H12F3N3O2S/c1-15(5-9(10,11)12)7-2-6(13)3-8(4-7)18(14,16)17/h2-4H,5,13H2,1H3,(H2,14,16,17)
InChIKeyGYMPMMRUVFELNS-UHFFFAOYSA-N
XLogP0.91
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide (CID 54887705) is 3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide is CN(CC(F)(F)F)c1cc(N)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
The InChIKey is GYMPMMRUVFELNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-15(5-9(10,11)12)7-2-6(13)3-8(4-7)18(14,16)17/h2-4H,5,13H2,1H3,(H2,14,16,17).
What are the key properties of 3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide?
3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide has a molecular weight of 283.28 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide is sourced from PubChem (CID 54887705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).