2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid

C13H16FNO4S — CID 166290411

IUPAC2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1c(C)cc(C)cc1F
InChIInChI=1S/C13H16FNO4S/c1-4-5-15(8-12(16)17)20(18,19)13-10(3)6-9(2)7-11(13)14/h4,6-7H,1,5,8H2,2-3H3,(H,16,17)
InChIKeyNOWOYFAZCHVYSG-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.70
Rot. Bonds6

About 2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid

2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 166290411) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID166290411
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1c(C)cc(C)cc1F
InChIInChI=1S/C13H16FNO4S/c1-4-5-15(8-12(16)17)20(18,19)13-10(3)6-9(2)7-11(13)14/h4,6-7H,1,5,8H2,2-3H3,(H,16,17)
InChIKeyNOWOYFAZCHVYSG-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid (CID 166290411) is 2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1c(C)cc(C)cc1F.
What is the InChIKey of 2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is NOWOYFAZCHVYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-4-5-15(8-12(16)17)20(18,19)13-10(3)6-9(2)7-11(13)14/h4,6-7H,1,5,8H2,2-3H3,(H,16,17).
What are the key properties of 2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 301.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 166290411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).