[2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate

C16H13F4NO4S — CID 10810459

IUPAC[2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(N)=O)c2ccc(F)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F4NO4S/c1-9-2-5-11(6-3-9)26(23,24)25-14(15(21)22)12-7-4-10(17)8-13(12)16(18,19)20/h2-8,14H,1H3,(H2,21,22)
InChIKeyPQVZSRAONBAEQA-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.08
Rot. Bonds5

About [2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate

[2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 10810459) has the molecular formula C16H13F4NO4S and a molecular weight of 391.34 g/mol. Its IUPAC name is [2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID10810459
Molecular FormulaC16H13F4NO4S
Molecular Weight391.34 g/mol
Exact Mass391.05
IUPAC Name[2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(N)=O)c2ccc(F)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F4NO4S/c1-9-2-5-11(6-3-9)26(23,24)25-14(15(21)22)12-7-4-10(17)8-13(12)16(18,19)20/h2-8,14H,1H3,(H2,21,22)
InChIKeyPQVZSRAONBAEQA-UHFFFAOYSA-N
XLogP3.08
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate (CID 10810459) is [2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C(N)=O)c2ccc(F)cc2C(F)(F)F)cc1.
What is the InChIKey of [2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is PQVZSRAONBAEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO4S/c1-9-2-5-11(6-3-9)26(23,24)25-14(15(21)22)12-7-4-10(17)8-13(12)16(18,19)20/h2-8,14H,1H3,(H2,21,22).
What are the key properties of [2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
[2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 391.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10810459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).