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

C13H19F3N2O2S — CID 103171250

IUPAC2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CC(F)(F)F)C(C)C)c1N
InChIInChI=1S/C13H19F3N2O2S/c1-8(2)18(7-13(14,15)16)21(19,20)12-10(4)6-5-9(3)11(12)17/h5-6,8H,7,17H2,1-4H3
InChIKeyIFJUJWSIINKTHX-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.85
Rot. Bonds4

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

2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 103171250) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID103171250
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CC(F)(F)F)C(C)C)c1N
InChIInChI=1S/C13H19F3N2O2S/c1-8(2)18(7-13(14,15)16)21(19,20)12-10(4)6-5-9(3)11(12)17/h5-6,8H,7,17H2,1-4H3
InChIKeyIFJUJWSIINKTHX-UHFFFAOYSA-N
XLogP2.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 103171250) is 2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(CC(F)(F)F)C(C)C)c1N.
What is the InChIKey of 2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is IFJUJWSIINKTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-8(2)18(7-13(14,15)16)21(19,20)12-10(4)6-5-9(3)11(12)17/h5-6,8H,7,17H2,1-4H3.
What are the key properties of 2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 103171250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).