1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-3-fluoro-4-quinolin-8-ylsulfonylbut-2-en-1-amine

2.1.2 InChI

InChI=1S/C13H13FN2O2S/c14-11(6-7-15)9-19(17,18)12-5-1-3-10-4-2-8-16-13(10)12/h1-6,8H,7,9,15H2/b11-6-

2.1.3 InChI Key

DHXXLGDTPFPYRH-WDZFZDKYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C(=C1)S(=O)(=O)CC(=CCN)F)N=CC=C2

2.1.5 Isomeric SMILES

C1=CC2=C(C(=C1)S(=O)(=O)C/C(=C/CN)/F)N=CC=C2

2.2 Other Identifiers

2.2.1 UNII

DO94E28WYW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Pxs-5505

2. 2409963-83-1

3. Do94e28wyw

4. 2-buten-1-amine, 3-fluoro-4-(8-quinolinylsulfonyl)-, (2z)-

5. Unii-do94e28wyw

6. Schembl21693445

7. Glxc-25899

8. Dwn63831

9. Ex-a4912

10. Hy-138625

11. Cs-0159641

12. (z)-3-fluoro-4-quinolin-8-ylsulfonylbut-2-en-1-amine

13. (z)-3-fluoro-4-(quinolin-8-ylsulfonyl)but-2-en-1-amine

2.4 Create Date

2020-06-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃FN₂O₂S
Molecular Weight	280.32 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	280.06817700 g/mol
Monoisotopic Mass	280.06817700 g/mol
Topological Polar Surface Area	81.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	430
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

PXS-5505