1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide

2.1.2 InChI

InChI=1S/C20H18FN3O2S/c1-27(23,26)17-9-4-14(5-10-17)20(25)24-19-12-15(6-11-18(19)22)13-2-7-16(21)8-3-13/h2-12,23H,22H2,1H3,(H,24,25)/t27-/m1/s1

2.1.3 InChI Key

JPFMYSJUFUEHBI-HHHXNRCGSA-N

2.1.4 Canonical SMILES

CS(=N)(=O)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CC=C(C=C3)F)N

2.1.5 Isomeric SMILES

C[S@@](=N)(=O)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CC=C(C=C3)F)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Tng260

2. Ex-a7774

3. Hy-153358

2.3 Create Date

2023-05-31

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₈FN₃O₂S
Molecular Weight	383.4 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	104
Heavy Atom Count	27
Formal Charge	0
Complexity	621
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

TNG260