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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
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ChemBase ID:
249623
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Molecular Formular:
C15H16N2O3S
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Molecular Mass:
304.36414
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Monoisotopic Mass:
304.08816338
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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
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Cite this record
CBID:249623 http://www.chembase.cn/molecule-249623.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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N,N-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.364405
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.848304
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LogD (pH = 7.4)
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1.8439066
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Log P
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1.8483604
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Molar Refractivity
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83.4322 cm3
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Polarizability
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32.763508 Å3
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Polar Surface Area
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66.48 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent