cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

C13H15FN2O4S — CID 30800388

IUPACcyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCN(CCCC(=O)OCC#N)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O4S/c1-16(9-2-3-13(17)20-10-8-15)21(18,19)12-6-4-11(14)5-7-12/h4-7H,2-3,9-10H2,1H3
InChIKeyHOJSFWJQFJQGIR-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.29
Rot. Bonds7

About cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 30800388) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namecyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID30800388
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Namecyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCN(CCCC(=O)OCC#N)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O4S/c1-16(9-2-3-13(17)20-10-8-15)21(18,19)12-6-4-11(14)5-7-12/h4-7H,2-3,9-10H2,1H3
InChIKeyHOJSFWJQFJQGIR-UHFFFAOYSA-N
XLogP1.29
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 30800388) is cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is CN(CCCC(=O)OCC#N)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is HOJSFWJQFJQGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-16(9-2-3-13(17)20-10-8-15)21(18,19)12-6-4-11(14)5-7-12/h4-7H,2-3,9-10H2,1H3.
What are the key properties of cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 314.34 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 30800388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).