2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid

C11H14FNO4S — CID 54900039

IUPAC2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C11H14FNO4S/c1-2-13(7-11(14)15)18(16,17)8-9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyJARRIPRAAHLEMS-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.06
Rot. Bonds6

About 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid

2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid (PubChem CID 54900039) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid
PubChem CID54900039
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C11H14FNO4S/c1-2-13(7-11(14)15)18(16,17)8-9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyJARRIPRAAHLEMS-UHFFFAOYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid (CID 54900039) is 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid is CCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid?
The InChIKey is JARRIPRAAHLEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-2-13(7-11(14)15)18(16,17)8-9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid?
2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid has a molecular weight of 275.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetic acid is sourced from PubChem (CID 54900039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).