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53257-02-6 molecular structure
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N,N-diethyl-3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide

ChemBase ID: 249623
Molecular Formular: C15H16N2O3S
Molecular Mass: 304.36414
Monoisotopic Mass: 304.08816338
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c2c3c([nH]c(=O)c3ccc2)cc1)N(CC)CC
Canonical SMILES:
CCN(S(=O)(=O)c1ccc2c3c1cccc3c(=O)[nH]2)CC
InChI:
InChI=1S/C15H16N2O3S/c1-3-17(4-2)21(19,20)13-9-8-12-14-10(13)6-5-7-11(14)15(18)16-12/h5-9H,3-4H2,1-2H3,(H,16,18)
InChIKey:
UJWZNRKOHUOUPL-UHFFFAOYSA-N

Cite this record

CBID:249623 http://www.chembase.cn/molecule-249623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
IUPAC Traditional name
N,N-diethyl-3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
Synonyms
N,N-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CAS Number
53257-02-6
MDL Number
MFCD00682961
PubChem SID
164305533
PubChem CID
726602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13616 external link Add to cart Please log in.
Data Source Data ID
PubChem 726602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.364405  H Acceptors
H Donor LogD (pH = 5.5) 1.848304 
LogD (pH = 7.4) 1.8439066  Log P 1.8483604 
Molar Refractivity 83.4322 cm3 Polarizability 32.763508 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
16 - 18°C expand Show data source
Hydrophobicity(logP)
2.543 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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