3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C13H19F3N2O2S — CID 61105487

IUPAC3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1cc(C)cc(N)c1
InChIInChI=1S/C13H19F3N2O2S/c1-3-4-5-18(9-13(14,15)16)21(19,20)12-7-10(2)6-11(17)8-12/h6-8H,3-5,9,17H2,1-2H3
InChIKeyIAZHBDGWYGWXHS-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.93
Rot. Bonds6

About 3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61105487) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61105487
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1cc(C)cc(N)c1
InChIInChI=1S/C13H19F3N2O2S/c1-3-4-5-18(9-13(14,15)16)21(19,20)12-7-10(2)6-11(17)8-12/h6-8H,3-5,9,17H2,1-2H3
InChIKeyIAZHBDGWYGWXHS-UHFFFAOYSA-N
XLogP2.93
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61105487) is 3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCCCN(CC(F)(F)F)S(=O)(=O)c1cc(C)cc(N)c1.
What is the InChIKey of 3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is IAZHBDGWYGWXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-3-4-5-18(9-13(14,15)16)21(19,20)12-7-10(2)6-11(17)8-12/h6-8H,3-5,9,17H2,1-2H3.
What are the key properties of 3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-5-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61105487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).