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MFCD08543456 molecular structure
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2,3-dihydro-1H-isoindole; 4-methylbenzene-1-sulfonamide

ChemBase ID: 92365
Molecular Formular: C15H18N2O2S
Molecular Mass: 290.38062
Monoisotopic Mass: 290.10889883
SMILES and InChIs

SMILES:
N1Cc2c(cccc2)C1.S(=O)(=O)(c1ccc(cc1)C)N
Canonical SMILES:
N1Cc2c(C1)cccc2.Cc1ccc(cc1)S(=O)(=O)N
InChI:
InChI=1S/C8H9N.C7H9NO2S/c1-2-4-8-6-9-5-7(8)3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9H,5-6H2;2-5H,1H3,(H2,8,9,10)
InChIKey:
FGILKPLFPOEZPV-UHFFFAOYSA-N

Cite this record

CBID:92365 http://www.chembase.cn/molecule-92365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1H-isoindole; 4-methylbenzene-1-sulfonamide
IUPAC Traditional name
isoindoline; p-toluenesulfonamide
Synonyms
Isoindoline 4-(aminosulphonyl)toluene
Isoindoline paratoluenesulphonamide
Isoindoline.PTSA
MDL Number
MFCD08543456
PubChem SID
162079063
PubChem CID
44119737

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 44119737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.456078  H Acceptors
H Donor LogD (pH = 5.5) 1.0926937 
LogD (pH = 7.4) 1.09236  Log P 1.092698 
Molar Refractivity 43.2571 cm3 Polarizability 17.380774 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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