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301320-51-4 molecular structure
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3-(N-benzyl4-methylbenzenesulfonamido)-2-methylpropanoic acid

ChemBase ID: 10839
Molecular Formular: C18H21NO4S
Molecular Mass: 347.42864
Monoisotopic Mass: 347.11912916
SMILES and InChIs

SMILES:
S(=O)(=O)(N(CC(C(=O)O)C)Cc1ccccc1)c1ccc(cc1)C
Canonical SMILES:
OC(=O)C(CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)C
InChI:
InChI=1S/C18H21NO4S/c1-14-8-10-17(11-9-14)24(22,23)19(12-15(2)18(20)21)13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,20,21)
InChIKey:
KGGQQAQHEMCAKI-UHFFFAOYSA-N

Cite this record

CBID:10839 http://www.chembase.cn/molecule-10839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(N-benzyl4-methylbenzenesulfonamido)-2-methylpropanoic acid
IUPAC Traditional name
3-(N-benzyl4-methylbenzenesulfonamido)-2-methylpropanoic acid
Synonyms
3-[Benzyl-(toluene-4-sulfonyl)-amino]-2-methyl-propionic acid
CAS Number
301320-51-4
MDL Number
MFCD00780985
PubChem SID
160974146
PubChem CID
2848243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2848243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8104513  H Acceptors
H Donor LogD (pH = 5.5) 1.8304037 
LogD (pH = 7.4) 0.2649538  Log P 3.5225055 
Molar Refractivity 93.0216 cm3 Polarizability 36.68332 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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