-
2-(1-{[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfonyl]methyl}cyclopropyl)acetic acid
-
ChemBase ID:
174794
-
Molecular Formular:
C35H36ClNO5S
-
Molecular Mass:
618.18204
-
Monoisotopic Mass:
617.20027194
-
SMILES and InChIs
SMILES:
c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@@H](CCc1c(cccc1)C(O)(C)C)S(=O)(=O)CC1(CC(=O)O)CC1)Cl
Canonical SMILES:
OC(=O)CC1(CC1)CS(=O)(=O)[C@@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)CCc1ccccc1C(O)(C)C
InChI:
InChI=1S/C35H36ClNO5S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(43(41,42)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
InChIKey:
SSYLIWVHJBIYCX-TZIWLTJVSA-N
-
Cite this record
CBID:174794 http://www.chembase.cn/molecule-174794.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-(1-{[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfonyl]methyl}cyclopropyl)acetic acid
|
|
|
IUPAC Traditional name
|
(1-{[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfonyl]methyl}cyclopropyl)acetic acid
|
|
|
Synonyms
|
1-[[[1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfonyl]methyl]cyclopropaneacetic Acid
|
Montelukast Sulfone
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.993654
|
H Acceptors
|
6
|
H Donor
|
2
|
LogD (pH = 5.5)
|
5.3639493
|
LogD (pH = 7.4)
|
3.746031
|
Log P
|
6.5506105
|
Molar Refractivity
|
170.7486 cm3
|
Polarizability
|
68.24441 Å3
|
Polar Surface Area
|
104.56 Å2
|
Rotatable Bonds
|
12
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent