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774586-92-4 molecular structure
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4-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]aniline

ChemBase ID: 55881
Molecular Formular: C15H16N2O2S
Molecular Mass: 288.36474
Monoisotopic Mass: 288.09324876
SMILES and InChIs

SMILES:
S(=O)(=O)(N1C(Cc2c1cccc2)C)c1ccc(N)cc1
Canonical SMILES:
Nc1ccc(cc1)S(=O)(=O)N1C(C)Cc2c1cccc2
InChI:
InChI=1S/C15H16N2O2S/c1-11-10-12-4-2-3-5-15(12)17(11)20(18,19)14-8-6-13(16)7-9-14/h2-9,11H,10,16H2,1H3
InChIKey:
ODYWGEJIYZOKGE-UHFFFAOYSA-N

Cite this record

CBID:55881 http://www.chembase.cn/molecule-55881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]aniline
IUPAC Traditional name
4-(2-methyl-2,3-dihydroindol-1-ylsulfonyl)aniline
Synonyms
4-[(2-Methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]-aniline
4-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]aniline
CAS Number
774586-92-4
MDL Number
MFCD06757628
PubChem SID
162060644
PubChem CID
16640524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16640524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.311863  LogD (pH = 7.4) 2.3121214 
Log P 2.3121247  Molar Refractivity 80.2157 cm3
Polarizability 31.117315 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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