methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

C14H18F3NO4S — CID 52821353

IUPACmethyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCOC(=O)CCCCNS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO4S/c1-10-6-7-11(9-12(10)14(15,16)17)23(20,21)18-8-4-3-5-13(19)22-2/h6-7,9,18H,3-5,8H2,1-2H3
InChIKeyHTRATZOZEANEFU-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.64
Rot. Bonds7

About methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (PubChem CID 52821353) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
PubChem CID52821353
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Namemethyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCOC(=O)CCCCNS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO4S/c1-10-6-7-11(9-12(10)14(15,16)17)23(20,21)18-8-4-3-5-13(19)22-2/h6-7,9,18H,3-5,8H2,1-2H3
InChIKeyHTRATZOZEANEFU-UHFFFAOYSA-N
XLogP2.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The IUPAC name of methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (CID 52821353) is methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The canonical SMILES for methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is COC(=O)CCCCNS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The InChIKey is HTRATZOZEANEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-10-6-7-11(9-12(10)14(15,16)17)23(20,21)18-8-4-3-5-13(19)22-2/h6-7,9,18H,3-5,8H2,1-2H3.
What are the key properties of methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate has a molecular weight of 353.36 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 52821353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).