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4-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)aniline
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ChemBase ID:
26786
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Molecular Formular:
C15H16N2O2S
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Molecular Mass:
288.36474
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Monoisotopic Mass:
288.09324876
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1c2c(CCC1)cccc2)c1ccc(N)cc1
Canonical SMILES:
Nc1ccc(cc1)S(=O)(=O)N1CCCc2c1cccc2
InChI:
InChI=1S/C15H16N2O2S/c16-13-7-9-14(10-8-13)20(18,19)17-11-3-5-12-4-1-2-6-15(12)17/h1-2,4,6-10H,3,5,11,16H2
InChIKey:
OFHUMRFYQYBKIN-UHFFFAOYSA-N
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Cite this record
CBID:26786 http://www.chembase.cn/molecule-26786.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)aniline
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IUPAC Traditional name
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4-(3,4-dihydro-2H-quinoline-1-sulfonyl)aniline
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Synonyms
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4-(3,4-Dihydroquinolin-1(2H)-ylsulfonyl)aniline
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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
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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2.3398535
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LogD (pH = 7.4)
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2.340115
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Log P
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2.3401184
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Molar Refractivity
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80.3979 cm3
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Polarizability
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31.117723 Å3
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Polar Surface Area
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63.4 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent