2-(1H-Indazol-6-ylsulfanyl)-N-methylbenzamide

1 2D Structure

2-(1H-Indazol-6-Ylsulfanyl)-N-Methylbenzamide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1H-indazol-6-ylsulfanyl)-N-methylbenzamide

2.1.2 InChI

InChI=1S/C15H13N3OS/c1-16-15(19)12-4-2-3-5-14(12)20-11-7-6-10-9-17-18-13(10)8-11/h2-9H,1H3,(H,16,19)(H,17,18)

2.1.3 InChI Key

JBFLDDCNCFRBIG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C=NN3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 944835-85-2

2. 2-((1h-indazol-6-yl)thio)-n-methylbenzamide

3. Axitinib Impurity 8

4. 2-(1h-indazol-6-ylsulfanyl)-n-methylbenzamide

5. Benzamide, 2-(1h-indazol-6-ylthio)-n-methyl-

6. 2-(1h-indazol-6-ylthio)-n-methylbenzamide

7. 2-(1h-indazol-6-ylthio)-n-methyl- Benzamide

8. Schembl13446109

9. Mfcd23104312

10. Zinc34639527

11. As-47073

12. F11881

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₃N₃OS
Molecular Weight	283.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	283.07793322 g/mol
Monoisotopic Mass	283.07793322 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	352
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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