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164251460 molecular structure
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4-ethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

ChemBase ID: 195550
Molecular Formular: C21H21NO6S
Molecular Mass: 415.45954
Monoisotopic Mass: 415.1089584
SMILES and InChIs

SMILES:
S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CC)C)c1ccc(cc1)C
Canonical SMILES:
CCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)C
InChI:
InChI=1S/C21H21NO6S/c1-4-15-11-20(23)28-19-12-16(7-10-18(15)19)27-21(24)14(3)22-29(25,26)17-8-5-13(2)6-9-17/h5-12,14,22H,4H2,1-3H3/t14-/m1/s1
InChIKey:
VQNWLVPPHMDJAY-CQSZACIVSA-N

Cite this record

CBID:195550 http://www.chembase.cn/molecule-195550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate
IUPAC Traditional name
4-ethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate
PubChem SID
164251460
PubChem CID
1749180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1749180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.362447  H Acceptors
H Donor LogD (pH = 5.5) 3.721046 
LogD (pH = 7.4) 3.7206318  Log P 3.7210512 
Molar Refractivity 107.6526 cm3 Polarizability 42.318672 Å3
Polar Surface Area 98.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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