(4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate

C17H16F3NO4S — CID 87323459

IUPAC(4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)14-11-13(12-5-2-1-3-6-12)8-9-15(14)26(23,24)25-10-4-7-16(21)22/h1-3,5-6,8-9,11H,4,7,10H2,(H2,21,22)
InChIKeyLUKDRRFYIZQVGR-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.34
Rot. Bonds7

About (4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate

(4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate (PubChem CID 87323459) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate
PubChem CID87323459
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name(4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)14-11-13(12-5-2-1-3-6-12)8-9-15(14)26(23,24)25-10-4-7-16(21)22/h1-3,5-6,8-9,11H,4,7,10H2,(H2,21,22)
InChIKeyLUKDRRFYIZQVGR-UHFFFAOYSA-N
XLogP3.34
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate 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 (4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate (CID 87323459) is (4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate is NC(=O)CCCOS(=O)(=O)c1ccc(-c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of (4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate?
The InChIKey is LUKDRRFYIZQVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c18-17(19,20)14-11-13(12-5-2-1-3-6-12)8-9-15(14)26(23,24)25-10-4-7-16(21)22/h1-3,5-6,8-9,11H,4,7,10H2,(H2,21,22).
What are the key properties of (4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate?
(4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate has a molecular weight of 387.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87323459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).