Az 876
Properties
- Molecular formula
- C24H29N3O3S
- Molar mass
- 439.57 g/mol
- Exact mass
- 439.1930 Da
- logP
- 4.43Crippen estimate
- Polar surface area
- 69.7 Ų
- H-bond donors / acceptors
- 1 / 5
- Rotatable bonds
- 4
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
898800-26-5SMILES
CC(C)(C)N1C(=O)C(=C(S1(=O)=O)C2=CC=CC=C2)NC3=CC=C(C=C3)N4CCCCC4InChIKey
IVANYIPLGFVBGR-UHFFFAOYSA-NInChI
InChI=1S/C24H29N3O3S/c1-24(2,3)27-23(28)21(22(31(27,29)30)18-10-6-4-7-11-18)25-19-12-14-20(15-13-19)26-16-8-5-9-17-26/h4,6-7,10-15,25H,5,8-9,16-17H2,1-3H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.42 (m, J = 7.7, 1.6 Hz, 2H), 7.33 (m, J = 7.7 Hz, 2H), 7.26 (m, J = 7.7, 1.6 Hz, 1H), 6.88 (d, J = 7.7 Hz, 2H), 6.65 (d, J = 7.7 Hz, 2H), 3.60 (br s, 1H), 3.15 (t, J = 7.0 Hz, 4H), 1.70 (quint, J = 7.0 Hz, 4H), 1.57 (quint, J = 7.0 Hz, 2H), 1.14 (s, 9H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.0, 148.2, 143.3, 137.5, 131.2, 128.4, 127.7, 126.1, 120.0, 118.5, 113.5, 50.7, 48.8, 33.5, 25.9, 24.3.[M + H]+
[M + H]+ Calcd for C24H30N3O3S 440.2002[M + Na]+
[M + Na]+ Calcd for C24H29N3NaO3S 462.1822[M − H]−
[M − H]− Calcd for C24H28N3O3S 438.1857Elemental analysis
Anal. Calcd for C24H29N3O3S: C, 65.58; H, 6.65; N, 9.56; S, 7.29.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with Az 876
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Tanimoto similarity of circular fingerprints over the whole catalogue.