ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate

C22H24F3NO4S — CID 11317007

IUPACethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/CCCN(Cc2ccccc2)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4S/c1-2-30-21(27)20-14-12-18(13-15-20)9-7-4-8-16-26(31(28,29)22(23,24)25)17-19-10-5-3-6-11-19/h3,5-7,9-15H,2,4,8,16-17H2,1H3/b9-7+
InChIKeyBKHXAGOJKXHWNW-VQHVLOKHSA-N
MW455.50 g/mol
LogP5.01
Rot. Bonds10

About ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate

ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate (PubChem CID 11317007) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate
PubChem CID11317007
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Nameethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/CCCN(Cc2ccccc2)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4S/c1-2-30-21(27)20-14-12-18(13-15-20)9-7-4-8-16-26(31(28,29)22(23,24)25)17-19-10-5-3-6-11-19/h3,5-7,9-15H,2,4,8,16-17H2,1H3/b9-7+
InChIKeyBKHXAGOJKXHWNW-VQHVLOKHSA-N
XLogP5.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate (CID 11317007) is ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C/CCCN(Cc2ccccc2)S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate?
The InChIKey is BKHXAGOJKXHWNW-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H24F3NO4S/c1-2-30-21(27)20-14-12-18(13-15-20)9-7-4-8-16-26(31(28,29)22(23,24)25)17-19-10-5-3-6-11-19/h3,5-7,9-15H,2,4,8,16-17H2,1H3/b9-7+.
What are the key properties of ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate?
ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate has a molecular weight of 455.50 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-5-[benzyl(trifluoromethylsulfonyl)amino]pent-1-enyl]benzoate is sourced from PubChem (CID 11317007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).