4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid

C12H16FNO4S — CID 43172921

IUPAC4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H16FNO4S/c1-14(8-2-3-12(15)16)19(17,18)9-10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyDIJCMAGQRDMCKV-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.45
Rot. Bonds7

About 4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid

4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid (PubChem CID 43172921) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid
PubChem CID43172921
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H16FNO4S/c1-14(8-2-3-12(15)16)19(17,18)9-10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyDIJCMAGQRDMCKV-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

Analyze 4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid (CID 43172921) is 4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid?
The InChIKey is DIJCMAGQRDMCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-14(8-2-3-12(15)16)19(17,18)9-10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid?
4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic 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 4-[(4-fluorophenyl)methylsulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 43172921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).