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Zafirlukast Impurity 1

CAT: 1299-RM-Z010601-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-Z010601-01Size:10 mg
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CAS Number
1159195-69-3
Synonyms
Cyclopentyl (3- (2-methoxy-4- ((m-tolylsulfonyl) carbamoyl) benzyl) -1-methyl-1H-indol-5-yl) carbamate
Molecular Formula
C31H33N3O6S
Molecular Weight
575.68
Target Alternative Name
Zafirlukast
Product Name Synonym
Cyclopentyl (3- (2-methoxy-4- ((m-tolylsulfonyl) carbamoyl) benzyl) -1-methyl-1H-indol-5-yl) carbamate

Chemical Information

Zafirlukast m-Tolyl Isomer
CAS Number1159195-69-3
PubChem CID42633112
IUPAC Namecyclopentyl N-[3-[[2-methoxy-4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
Molecular FormulaC31H33N3O6S
Molecular Weight575.7
XLogP5.5
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity1010
SMILES
CC1=CC(=CC=C1)S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC
InChI
InChI=1S/C31H33N3O6S/c1-20-7-6-10-26(15-20)41(37,38)33-30(35)22-12-11-21(29(17-22)39-3)16-23-19-34(2)28-14-13-24(18-27(23)28)32-31(36)40-25-8-4-5-9-25/h6-7,10-15,17-19,25H,4-5,8-9,16H2,1-3H3,(H,32,36)(H,33,35)
InChIKey
CXQBGQANHHFUKA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Zafirlukast m-Tolyl Isomer
CAS: 1159195-69-3
CID: 42633112
Formula: C31H33N3O6S
MW: 575.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.7
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass575.20900695
Monoisotopic Mass575.20900695
Topological Polar Surface Area124 Ų
Heavy Atom Count41
Formal Charge0
Complexity1010
Isotope Atom Count0
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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