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

C11H13FNO4S- — CID 2535056

IUPAC4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCN(CCCC(=O)[O-])S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H14FNO4S/c1-13(8-2-3-11(14)15)18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,15)/p-1
InChIKeyHUXSPZKUXFYJSS-UHFFFAOYSA-M
MW274.29 g/mol
LogP-0.02
Rot. Bonds6

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

4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 2535056) has the molecular formula C11H13FNO4S- and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID2535056
Molecular FormulaC11H13FNO4S-
Molecular Weight274.29 g/mol
Exact Mass274.06
IUPAC Name4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCN(CCCC(=O)[O-])S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H14FNO4S/c1-13(8-2-3-11(14)15)18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,15)/p-1
InChIKeyHUXSPZKUXFYJSS-UHFFFAOYSA-M
XLogP-0.02
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 2535056) is 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is CN(CCCC(=O)[O-])S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is HUXSPZKUXFYJSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14FNO4S/c1-13(8-2-3-11(14)15)18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,15)/p-1.
What are the key properties of 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 274.29 g/mol, XLogP of -0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 2535056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).