methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate

C9H17F3N2O4S — CID 79770609

IUPACmethyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-14(7-4-8(15)18-2)19(16,17)13-6-3-5-9(10,11)12/h13H,3-7H2,1-2H3
InChIKeyMPLCCLBUPRDOBE-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.66
Rot. Bonds8

About methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate

methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate (PubChem CID 79770609) has the molecular formula C9H17F3N2O4S and a molecular weight of 306.31 g/mol. Its IUPAC name is methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate
PubChem CID79770609
Molecular FormulaC9H17F3N2O4S
Molecular Weight306.31 g/mol
Exact Mass306.09
IUPAC Namemethyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-14(7-4-8(15)18-2)19(16,17)13-6-3-5-9(10,11)12/h13H,3-7H2,1-2H3
InChIKeyMPLCCLBUPRDOBE-UHFFFAOYSA-N
XLogP0.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(Butylsulfamoylamino)Propanoate
CID 25258363
Methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 61253330
Methyl 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate
CID 65684304
Methyl 3-[methyl(3,3,3-trifluoropropylsulfamoyl)amino]propanoate
CID 65684806
Methyl 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]amino]propanoate
CID 65685203
Methyl 3-[[butyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoate
CID 65685727
Methyl 3-[methyl-[propyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoate
CID 65685921
Methyl 3-[[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoate
CID 65686147
Methyl 3-[methyl-[methyl(3,3,3-trifluoropropyl)sulfamoyl]amino]propanoate
CID 65686380
Methyl 3-[methyl-[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoate
CID 65686693
Methyl 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoate
CID 79770610
Methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl-methylamino]propanoate
CID 103836847

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate?
The IUPAC name of methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate (CID 79770609) is methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate?
The canonical SMILES for methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate is COC(=O)CCN(C)S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate?
The InChIKey is MPLCCLBUPRDOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O4S/c1-14(7-4-8(15)18-2)19(16,17)13-6-3-5-9(10,11)12/h13H,3-7H2,1-2H3.
What are the key properties of methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate?
methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate has a molecular weight of 306.31 g/mol, XLogP of 0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate is sourced from PubChem (CID 79770609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).