JAK2 Inhibitor IV
- Iupac Name：4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide
- CAS No.: 1110502-30-1
- Molecular Weight：344.4
- Modify Date.: 2022-11-01 15:50
1. Names and Identifiers
- 1.1 Name
- JAK2 Inhibitor IV
- 1.2 Synonyms
4-(3-Amino-1H-indazol-4-yl)-N-(tert-butyl)benzenesulfonamide 4-(3-Amino-1H-indazol-5-yl)-N-(2-methyl-2-propanyl)benzenesulfonamide 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzene-1-sulfonamide 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide 5B3 Benzenesulfonamide, 4-(3-amino-1H-indazol-5-yl)-N-(1,1-dimethylethyl)- CHEMBL480411 JAK2 inhibitor 13 JAK2 inhibitor 13 - Sulfonamide 13 JAK2 Inhibitor IV Sulfonamide 13
- 1.3 CAS No.
- 1110502-30-1
- 1.4 CID
- 24963047
- 1.5 Molecular Formula
- C17H20N4O2S (isomer)
- 1.6 Inchi
- InChI=1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)
- 1.7 InChkey
- KFJCXIOVAGJCKB-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)NN=C3N
- 1.9 Isomers Smiles
- CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)NN=C3N
2. Properties
- 3.1 Density
- 1.3±0.1 g/cm3 (Predicted)
- 3.1 Boiling point
- 594.4±60.0 °C at 760 mmHg (Predicted)
- 3.1 Refractive index
- 1.646 (Predicted)
- 3.1 Flash Point
- 313.3±32.9 °C (Predicted)
- 3.1 PSA
- 109.25000
- 3.1 logP
- 2.72 (Predicted)
- 3.1 Appearance
- Solid
- 3.2 Storage
- Keep Cold. Light Sensitive.
3. Other Information
- 3.0 Usage
- An aminoindazole compound that potently inhibits the activity of both the wild-type JAK2 and the active V617F mutant
4. Computational chemical data
- Molecular Weight: 344.4g/mol
- Molecular Formula: C17H20N4O2S
- Compound Is Canonicalized: True
- XLogP3-AA: 2.8
- Exact Mass: 344.13069707
- Monoisotopic Mass: 344.13069707
- Complexity: 532
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 109
- Heavy Atom Count: 24
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQYQAAADIiBXgAz8fBjAAKiAyZiYHDSBBIgAgAcuTgwZJgIIKKA0dGApABwmAAIyAcQgMAOmAACAAACAAAwAAQAAAQAAAAAAAAAAA==
5. Recommended Suppliers
6. Realated Product Infomation
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