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164251457 molecular structure
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4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

ChemBase ID: 195547
Molecular Formular: C24H27NO6S
Molecular Mass: 457.53928
Monoisotopic Mass: 457.15590859
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1c(c2c(c(cc(=O)o2)CCCC)cc1)C
Canonical SMILES:
CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCNS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C24H27NO6S/c1-4-5-6-18-15-23(27)31-24-17(3)21(12-11-20(18)24)30-22(26)13-14-25-32(28,29)19-9-7-16(2)8-10-19/h7-12,15,25H,4-6,13-14H2,1-3H3
InChIKey:
NYOZQVQTLYEBCT-UHFFFAOYSA-N

Cite this record

CBID:195547 http://www.chembase.cn/molecule-195547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate
IUPAC Traditional name
4-butyl-8-methyl-2-oxochromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate
PubChem SID
164251457
PubChem CID
1749177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1749177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.402398  H Acceptors
H Donor LogD (pH = 5.5) 4.7918534 
LogD (pH = 7.4) 4.791476  Log P 4.791858 
Molar Refractivity 122.1013 cm3 Polarizability 47.75236 Å3
Polar Surface Area 98.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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