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Zafirlukast D7

CAT: 1299-RM-Z010603-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-Z010603-01Size:10 mg
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CAS Number
1217174-18-9
Synonyms
Cyclopentyl (3- (2-methoxy-4- (((2- (methyl-d3) phenyl-3,4,5,6-d4) sulfonyl) carbamoyl) benzyl) -1-methyl-1H-indol-5-yl) carbamate
Molecular Formula
C31H26D7N3O6S
Molecular Weight
582.72
Target Alternative Name
Zafirlukast
Product Name Synonym
Cyclopentyl (3- (2-methoxy-4- (((2- (methyl-d3) phenyl-3,4,5,6-d4) sulfonyl) carbamoyl) benzyl) -1-methyl-1H-indol-5-yl) carbamate

Chemical Information

Zafirlukast-d7
CAS Number1217174-18-9
PubChem CID46783264
IUPAC Namecyclopentyl N-[3-[[2-methoxy-4-[[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
Molecular FormulaC31H33N3O6S
Molecular Weight582.7
XLogP5.5
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity1010
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])[2H])S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC)[2H])[2H]
InChI
InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)/i1D3,4D,7D,8D,11D
InChIKey
YEEZWCHGZNKEEK-WRQTXKASSA-N
Chemical Structure
2D Structure
2D structure of Zafirlukast-d7
CAS: 1217174-18-9
CID: 46783264
Formula: C31H33N3O6S
MW: 582.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.7
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass582.25294418
Monoisotopic Mass582.25294418
Topological Polar Surface Area124 Ų
Heavy Atom Count41
Formal Charge0
Complexity1010
Isotope Atom Count7
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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