ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate

C21H31F3N2O5S — CID 162408956

IUPACethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate
SMILESCCOC(=O)CCCC(CCCNC(=O)C(F)(F)F)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H31F3N2O5S/c1-3-31-19(27)8-4-6-17(7-5-14-25-20(28)21(22,23)24)13-15-26-32(29,30)18-11-9-16(2)10-12-18/h9-12,17,26H,3-8,13-15H2,1-2H3,(H,25,28)
InChIKeyHOHVRQAWAILIMU-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.47
Rot. Bonds14

About ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate

ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate (PubChem CID 162408956) has the molecular formula C21H31F3N2O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate.

Molecular Properties

Compound Nameethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate
PubChem CID162408956
Molecular FormulaC21H31F3N2O5S
Molecular Weight480.55 g/mol
Exact Mass480.19
IUPAC Nameethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate
SMILESCCOC(=O)CCCC(CCCNC(=O)C(F)(F)F)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H31F3N2O5S/c1-3-31-19(27)8-4-6-17(7-5-14-25-20(28)21(22,23)24)13-15-26-32(29,30)18-11-9-16(2)10-12-18/h9-12,17,26H,3-8,13-15H2,1-2H3,(H,25,28)
InChIKeyHOHVRQAWAILIMU-UHFFFAOYSA-N
XLogP3.47
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate 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 ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate?
The IUPAC name of ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate (CID 162408956) is ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate.
What is the SMILES notation for ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate?
The canonical SMILES for ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate is CCOC(=O)CCCC(CCCNC(=O)C(F)(F)F)CCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate?
The InChIKey is HOHVRQAWAILIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O5S/c1-3-31-19(27)8-4-6-17(7-5-14-25-20(28)21(22,23)24)13-15-26-32(29,30)18-11-9-16(2)10-12-18/h9-12,17,26H,3-8,13-15H2,1-2H3,(H,25,28).
What are the key properties of ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate?
ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate has a molecular weight of 480.55 g/mol, XLogP of 3.47, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate is sourced from PubChem (CID 162408956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).