CAY10602

CAT: 0127-BUP06105-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP06105-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

374922-43-7

Purity

=98%

Smiles

Nc1c(c2nc3ccccc3nc2n1-c1ccc(F)cc1)S(=O)(=O)c1ccccc1

Chemical Information

1-(4-fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine

CAS Number	374922-43-7
PubChem CID	1915791
IUPAC Name	3-(benzenesulfonyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxalin-2-amine
Molecular Formula	C22H15FN4O2S
Molecular Weight	418.4
XLogP	4.5
Topological Polar Surface Area	99.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	30
Formal Charge	0
Complexity	702

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)C5=CC=C(C=C5)F)N

InChI

InChI=1S/C22H15FN4O2S/c23-14-10-12-15(13-11-14)27-21(24)20(30(28,29)16-6-2-1-3-7-16)19-22(27)26-18-9-5-4-8-17(18)25-19/h1-13H,24H2

InChIKey

CSFVFDHRYKBBPD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 374922-43-7

CID: 1915791

Formula: C22H15FN4O2S

MW: 418.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	418.4
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	418.08997507
Monoisotopic Mass	418.08997507
Topological Polar Surface Area	99.3 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	702
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
Compound Is Canonicalized	Yes