3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

C19H18F3NO5S — CID 55822352

IUPAC3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESO=C(CNC(=O)c1ccc(C(F)(F)F)cc1)OCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18F3NO5S/c20-19(21,22)15-9-7-14(8-10-15)18(25)23-13-17(24)28-11-4-12-29(26,27)16-5-2-1-3-6-16/h1-3,5-10H,4,11-13H2,(H,23,25)
InChIKeyFGTZWSDDJPBWKW-UHFFFAOYSA-N
MW429.42 g/mol
LogP2.84
Rot. Bonds8

About 3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 55822352) has the molecular formula C19H18F3NO5S and a molecular weight of 429.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Name3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID55822352
Molecular FormulaC19H18F3NO5S
Molecular Weight429.42 g/mol
Exact Mass429.09
IUPAC Name3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESO=C(CNC(=O)c1ccc(C(F)(F)F)cc1)OCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18F3NO5S/c20-19(21,22)15-9-7-14(8-10-15)18(25)23-13-17(24)28-11-4-12-29(26,27)16-5-2-1-3-6-16/h1-3,5-10H,4,11-13H2,(H,23,25)
InChIKeyFGTZWSDDJPBWKW-UHFFFAOYSA-N
XLogP2.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 55568498
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 155676275
3-(4-fluorophenoxy)propyl 2-benzamidoacetate
CID 7889609
N-[2-(benzenesulfonyl)ethyl]-4-butoxybenzamide
CID 55735839
2-(3-methylphenoxy)ethyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880382
[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661532
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880432
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597511
octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 91726390
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880467
2-phenoxyethyl 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833308
[2-(cyclopropylamino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880563

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of 3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (CID 55822352) is 3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for 3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for 3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)OCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is FGTZWSDDJPBWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5S/c20-19(21,22)15-9-7-14(8-10-15)18(25)23-13-17(24)28-11-4-12-29(26,27)16-5-2-1-3-6-16/h1-3,5-10H,4,11-13H2,(H,23,25).
What are the key properties of 3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 429.42 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 55822352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).