2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid

C12H16FNO4S — CID 54898578

IUPAC2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H16FNO4S/c1-2-7-14(8-12(15)16)19(17,18)9-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyJIPUKQJNYWGNSY-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.45
Rot. Bonds7

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

2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid (PubChem CID 54898578) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid
PubChem CID54898578
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H16FNO4S/c1-2-7-14(8-12(15)16)19(17,18)9-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyJIPUKQJNYWGNSY-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid (CID 54898578) is 2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid is CCCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid?
The InChIKey is JIPUKQJNYWGNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-2-7-14(8-12(15)16)19(17,18)9-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid?
2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid has a molecular weight of 289.33 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfonyl-propylamino]acetic acid is sourced from PubChem (CID 54898578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).