methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate

C14H20FNO4S — CID 61460131

IUPACmethyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)C(C)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S/c1-11(12-6-8-13(15)9-7-12)16(2)21(18,19)10-4-5-14(17)20-3/h6-9,11H,4-5,10H2,1-3H3
InChIKeyKXTRDZDIFNZUMT-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.10
Rot. Bonds7

About methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate

methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate (PubChem CID 61460131) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate
PubChem CID61460131
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Namemethyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)C(C)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S/c1-11(12-6-8-13(15)9-7-12)16(2)21(18,19)10-4-5-14(17)20-3/h6-9,11H,4-5,10H2,1-3H3
InChIKeyKXTRDZDIFNZUMT-UHFFFAOYSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate (CID 61460131) is methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(C)C(C)c1ccc(F)cc1.
What is the InChIKey of methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate?
The InChIKey is KXTRDZDIFNZUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-11(12-6-8-13(15)9-7-12)16(2)21(18,19)10-4-5-14(17)20-3/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate?
methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate has a molecular weight of 317.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate is sourced from PubChem (CID 61460131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).