methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate

C10H17ClF3NO4S — CID 116815358

IUPACmethyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)CCCCCl
InChIInChI=1S/C10H17ClF3NO4S/c1-19-9(16)4-6-15(8-10(12,13)14)20(17,18)7-3-2-5-11/h2-8H2,1H3
InChIKeyFREPVFSEOWPDBU-UHFFFAOYSA-N
MW339.76 g/mol
LogP1.76
Rot. Bonds9

About methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 116815358) has the molecular formula C10H17ClF3NO4S and a molecular weight of 339.76 g/mol. Its IUPAC name is methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID116815358
Molecular FormulaC10H17ClF3NO4S
Molecular Weight339.76 g/mol
Exact Mass339.05
IUPAC Namemethyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)CCCCCl
InChIInChI=1S/C10H17ClF3NO4S/c1-19-9(16)4-6-15(8-10(12,13)14)20(17,18)7-3-2-5-11/h2-8H2,1H3
InChIKeyFREPVFSEOWPDBU-UHFFFAOYSA-N
XLogP1.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54877283
Methyl 3-[propan-2-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 64584560
Methyl 3-[ethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 64584749
Methyl 3-[propylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 64584751
Methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate
CID 79585473
Methyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
CID 82902715
Methyl 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
CID 83059110
Methyl 3-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 113985658
Methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate
CID 54877149
Methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate
CID 60959198
Methyl 3-[3-chloropropylsulfonyl(methyl)amino]propanoate
CID 61587978
Ethyl 3-[3-chloropropylsulfonyl(methyl)amino]propanoate
CID 61979466

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (CID 116815358) is methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)S(=O)(=O)CCCCCl.
What is the InChIKey of methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is FREPVFSEOWPDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF3NO4S/c1-19-9(16)4-6-15(8-10(12,13)14)20(17,18)7-3-2-5-11/h2-8H2,1H3.
What are the key properties of methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 339.76 g/mol, XLogP of 1.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 116815358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).