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586414-84-8 molecular structure
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5-chloro-N-(2-{4-[({[(1S,3S)-3-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)-2-methoxybenzamide

ChemBase ID: 170620
Molecular Formular: C23H28ClN3O6S
Molecular Mass: 510.00292
Monoisotopic Mass: 509.13873431
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1C[C@H](CCC1)O)OC)Cl
Canonical SMILES:
COc1ccc(cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@H]1CCC[C@@H](C1)O)Cl
InChI:
InChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18-/m0/s1
InChIKey:
VFBAJFAMXTVSQA-ROUUACIJSA-N

Cite this record

CBID:170620 http://www.chembase.cn/molecule-170620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-N-(2-{4-[({[(1S,3S)-3-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)-2-methoxybenzamide
IUPAC Traditional name
5-chloro-N-{2-[4-({[(1S,3S)-3-hydroxycyclohexyl]carbamoyl}aminosulfonyl)phenyl]ethyl}-2-methoxybenzamide
Synonyms
rel-5-chloro-N-[2-[4-[[[[[(1R,3R)-3-hydroxycyclohexyl]amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-methoxybenzamide
3-trans-Hydroxycyclohexyl Glyburide
rac trans-3-Hydroxy Glyburide
CAS Number
586414-84-8
PubChem SID
164226530
PubChem CID
71749057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H942615 external link Add to cart
PubChem 71749057 external link
Data Source Data ID Price
TRC
H942615 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.319973  H Acceptors
H Donor LogD (pH = 5.5) 1.5593385 
LogD (pH = 7.4) 1.3914477  Log P 2.3315976 
Molar Refractivity 128.606 cm3 Polarizability 50.19998 Å3
Polar Surface Area 133.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H942615 external link
rac trans-3-Hydroxy Glyburide is a metabolite of Glyburide which is used as an antidiabetic (MIII-metabolite).

REFERENCES

REFERENCES

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  • • Heptner, W., et al.: Pharmaceut. Res., 5, 215 (1984)
  • • Rydberg, T., et al.: Br. J. Clin. Pharm., 43, 373 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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