Home > Compound List > Compound details
65148-06-3 molecular structure
click picture or here to close

3-(N-phenyl4-methylbenzenesulfonamido)propanoic acid

ChemBase ID: 118358
Molecular Formular: C16H17NO4S
Molecular Mass: 319.37548
Monoisotopic Mass: 319.08782903
SMILES and InChIs

SMILES:
S(=O)(=O)(N(CCC(=O)O)c1ccccc1)c1ccc(cc1)C
Canonical SMILES:
OC(=O)CCN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1
InChI:
InChI=1S/C16H17NO4S/c1-13-7-9-15(10-8-13)22(20,21)17(12-11-16(18)19)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)
InChIKey:
SQAMMNMSZORLLO-UHFFFAOYSA-N

Cite this record

CBID:118358 http://www.chembase.cn/molecule-118358.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(N-phenyl4-methylbenzenesulfonamido)propanoic acid
IUPAC Traditional name
3-(N-phenyl4-methylbenzenesulfonamido)propanoic acid
Synonyms
N-[(4-methylphenyl)sulfonyl]-N-phenyl-beta-alanine
3-[Phenyl-(toluene-4-sulfonyl)-amino]-propionic acid
CAS Number
65148-06-3
MDL Number
MFCD00531229
PubChem SID
162091168
PubChem CID
286365

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 286365 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.670645  H Acceptors
H Donor LogD (pH = 5.5) 1.0858414 
LogD (pH = 7.4) -0.40405777  Log P 2.9130046 
Molar Refractivity 83.6121 cm3 Polarizability 33.00516 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
145 - 147°C expand Show data source
Partition Coefficient
2.197 expand Show data source
Hydrophobicity(logP)
3.119 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle