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5455-89-0 molecular structure
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4-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)aniline

ChemBase ID: 26786
Molecular Formular: C15H16N2O2S
Molecular Mass: 288.36474
Monoisotopic Mass: 288.09324876
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

Cite this record

CBID:26786 http://www.chembase.cn/molecule-26786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)aniline
IUPAC Traditional name
4-(3,4-dihydro-2H-quinoline-1-sulfonyl)aniline
Synonyms
4-(3,4-Dihydroquinolin-1(2H)-ylsulfonyl)aniline
CAS Number
5455-89-0
MDL Number
MFCD03002135
PubChem SID
160990093
PubChem CID
221221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 221221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3398535  LogD (pH = 7.4) 2.340115 
Log P 2.3401184  Molar Refractivity 80.3979 cm3
Polarizability 31.117723 Å3 Polar Surface Area 63.4 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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