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436091-53-1 molecular structure
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3-methoxy-4-[(4-methylpiperidin-1-yl)sulfonyl]aniline

ChemBase ID: 14511
Molecular Formular: C13H20N2O3S
Molecular Mass: 284.3745
Monoisotopic Mass: 284.11946351
SMILES and InChIs

SMILES:
c1(S(=O)(=O)N2CCC(CC2)C)c(cc(cc1)N)OC
Canonical SMILES:
COc1cc(N)ccc1S(=O)(=O)N1CCC(CC1)C
InChI:
InChI=1S/C13H20N2O3S/c1-10-5-7-15(8-6-10)19(16,17)13-4-3-11(14)9-12(13)18-2/h3-4,9-10H,5-8,14H2,1-2H3
InChIKey:
FYBBJTGVNUYVJR-UHFFFAOYSA-N

Cite this record

CBID:14511 http://www.chembase.cn/molecule-14511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-4-[(4-methylpiperidin-1-yl)sulfonyl]aniline
IUPAC Traditional name
3-methoxy-4-(4-methylpiperidin-1-ylsulfonyl)aniline
Synonyms
3-Methoxy-4-(4-methyl-piperidine-1-sulfonyl)-phenylamine
CAS Number
436091-53-1
MDL Number
MFCD02746180
PubChem SID
160977818
PubChem CID
863002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 863002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1772505  LogD (pH = 7.4) 1.1774147 
Log P 1.1774167  Molar Refractivity 75.8635 cm3
Polarizability 29.60421 Å3 Polar Surface Area 72.63 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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