2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H17F3N2O3S — CID 103171282

IUPAC2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCO)CC(F)(F)F)c1N
InChIInChI=1S/C12H17F3N2O3S/c1-8-3-4-9(2)11(10(8)16)21(19,20)17(5-6-18)7-12(13,14)15/h3-4,18H,5-7,16H2,1-2H3
InChIKeyOOZOEGYOZVHOOL-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.43
Rot. Bonds5

About 2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 103171282) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID103171282
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCO)CC(F)(F)F)c1N
InChIInChI=1S/C12H17F3N2O3S/c1-8-3-4-9(2)11(10(8)16)21(19,20)17(5-6-18)7-12(13,14)15/h3-4,18H,5-7,16H2,1-2H3
InChIKeyOOZOEGYOZVHOOL-UHFFFAOYSA-N
XLogP1.43
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.43
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 2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 103171282) is 2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(CCO)CC(F)(F)F)c1N.
What is the InChIKey of 2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is OOZOEGYOZVHOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-8-3-4-9(2)11(10(8)16)21(19,20)17(5-6-18)7-12(13,14)15/h3-4,18H,5-7,16H2,1-2H3.
What are the key properties of 2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 326.34 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 103171282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).