(4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate

C17H15F4NO4S — CID 87323303

IUPAC(4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C17H15F4NO4S/c18-14-10-12(11-3-6-13(7-4-11)17(19,20)21)5-8-15(14)27(24,25)26-9-1-2-16(22)23/h3-8,10H,1-2,9H2,(H2,22,23)
InChIKeyNPTNGNOCJUKFLU-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.48
Rot. Bonds7

About (4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate

(4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate (PubChem CID 87323303) has the molecular formula C17H15F4NO4S and a molecular weight of 405.37 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate
PubChem CID87323303
Molecular FormulaC17H15F4NO4S
Molecular Weight405.37 g/mol
Exact Mass405.07
IUPAC Name(4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C17H15F4NO4S/c18-14-10-12(11-3-6-13(7-4-11)17(19,20)21)5-8-15(14)27(24,25)26-9-1-2-16(22)23/h3-8,10H,1-2,9H2,(H2,22,23)
InChIKeyNPTNGNOCJUKFLU-UHFFFAOYSA-N
XLogP3.48
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.48
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) 2-fluoro-4-[4-(trifluoromethyl)phenyl]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) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate?
The IUPAC name of (4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate (CID 87323303) is (4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate.
What is the SMILES notation for (4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate?
The canonical SMILES for (4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate is NC(=O)CCCOS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1F.
What is the InChIKey of (4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate?
The InChIKey is NPTNGNOCJUKFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4NO4S/c18-14-10-12(11-3-6-13(7-4-11)17(19,20)21)5-8-15(14)27(24,25)26-9-1-2-16(22)23/h3-8,10H,1-2,9H2,(H2,22,23).
What are the key properties of (4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate?
(4-amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate has a molecular weight of 405.37 g/mol, XLogP of 3.48, 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) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate is sourced from PubChem (CID 87323303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).