5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide

C9H12F3N3O2S — CID 79896908

IUPAC5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide
SMILESCc1c(NCC(F)(F)F)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C9H12F3N3O2S/c1-5-7(15-4-9(10,11)12)2-6(13)3-8(5)18(14,16)17/h2-3,15H,4,13H2,1H3,(H2,14,16,17)
InChIKeyIEGLGRCMJXYUSM-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.20
Rot. Bonds3

About 5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide

5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide (PubChem CID 79896908) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide
PubChem CID79896908
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide
SMILESCc1c(NCC(F)(F)F)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C9H12F3N3O2S/c1-5-7(15-4-9(10,11)12)2-6(13)3-8(5)18(14,16)17/h2-3,15H,4,13H2,1H3,(H2,14,16,17)
InChIKeyIEGLGRCMJXYUSM-UHFFFAOYSA-N
XLogP1.20
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.20
H-Bond Donors ≤ 53
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 5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide?
The IUPAC name of 5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide (CID 79896908) is 5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide?
The canonical SMILES for 5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide is Cc1c(NCC(F)(F)F)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide?
The InChIKey is IEGLGRCMJXYUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-5-7(15-4-9(10,11)12)2-6(13)3-8(5)18(14,16)17/h2-3,15H,4,13H2,1H3,(H2,14,16,17).
What are the key properties of 5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide?
5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide has a molecular weight of 283.28 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-3-(2,2,2-trifluoroethylamino)benzenesulfonamide is sourced from PubChem (CID 79896908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).