chempirical

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C31H33N3O6SCAS 107753-78-6575.68 g/mol

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OONHSOONNHOO
Ether

Properties

Molecular formula
C31H33N3O6S
Molar mass
575.68 g/mol
Exact mass
575.2090 Da
Melting point
138–140 °C
logP
6.28Crippen estimate
Polar surface area
122.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
8

Hazards

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P501

Identifiers

CAS number
107753-78-6
SMILES
COc1cc(C(O)=NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(N=C(O)OC3CCCC3)cc12
InChIKey
YEEZWCHGZNKEEK-UHFFFAOYSA-N
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)

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Names and synonyms

8 names
  • Carbamic acid, N-[3-[[2-methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]-, cyclopentyl ester
  • Carbamic acid, [3-[[2-methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]-, cyclopentyl ester
  • ICI 204219
  • Cyclopentyl 3-[2-methoxy-4-[(o-tolylsulfonyl)carbamoyl]benzyl]-1-methylindole-5-carbamate
  • Accolate
  • Vanticon
  • S 1633
  • [3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1-methyl-1H-indol-5-yl]-carbamic acid cyclopentyl ester

Work with Zafirlukast

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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