2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid

C13H18FNO4S — CID 122071307

IUPAC2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)Cc1ccc(C)cc1F
InChIInChI=1S/C13H18FNO4S/c1-3-6-15(8-13(16)17)20(18,19)9-11-5-4-10(2)7-12(11)14/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,17)
InChIKeyYOGRLCVEEZCXRU-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.76
Rot. Bonds7

About 2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid

2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid (PubChem CID 122071307) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid
PubChem CID122071307
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)Cc1ccc(C)cc1F
InChIInChI=1S/C13H18FNO4S/c1-3-6-15(8-13(16)17)20(18,19)9-11-5-4-10(2)7-12(11)14/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,17)
InChIKeyYOGRLCVEEZCXRU-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid?
The IUPAC name of 2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid (CID 122071307) is 2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid?
The canonical SMILES for 2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid is CCCN(CC(=O)O)S(=O)(=O)Cc1ccc(C)cc1F.
What is the InChIKey of 2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid?
The InChIKey is YOGRLCVEEZCXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-3-6-15(8-13(16)17)20(18,19)9-11-5-4-10(2)7-12(11)14/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid?
2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid has a molecular weight of 303.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-methylphenyl)methylsulfonyl-propylamino]acetic acid is sourced from PubChem (CID 122071307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).