3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid

C14H20FNO4S — CID 142683262

IUPAC3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid
SMILESCCCCN(CC(F)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20FNO4S/c1-3-4-9-16(10-13(15)14(17)18)21(19,20)12-7-5-11(2)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyUCYLLACSSPAHRI-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.21
Rot. Bonds8

About 3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid

3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid (PubChem CID 142683262) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid
PubChem CID142683262
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid
SMILESCCCCN(CC(F)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20FNO4S/c1-3-4-9-16(10-13(15)14(17)18)21(19,20)12-7-5-11(2)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyUCYLLACSSPAHRI-UHFFFAOYSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-Methylbenzenesulfonamido)propanoic acid
CID 266802
3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic Acid
CID 2329631
3-(Benzenesulfonyl-methyl-amino)-propionic acid
CID 268539
1-[(4-Ethylphenyl)sulfonyl]piperidine-4-carboxylic acid
CID 723331
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
1-(4-Methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 2769960
3,3'-(Tosylazanediyl)dipropanoic acid
CID 79524
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-azetanecarboxylate
CID 3725526
3-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]butanoic acid
CID 3708238
N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine
CID 221045
N-(2-Hydroxyethyl)-N-(3-hydroxypropyl)-p-toluenesulphonamide
CID 81421
1-[4-(Trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid
CID 846258

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid?
The IUPAC name of 3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid (CID 142683262) is 3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid is CCCCN(CC(F)C(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid?
The InChIKey is UCYLLACSSPAHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-3-4-9-16(10-13(15)14(17)18)21(19,20)12-7-5-11(2)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid?
3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-(4-methylphenyl)sulfonylamino]-2-fluoropropanoic acid is sourced from PubChem (CID 142683262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).