Endovion (NS 3728)

CAT: 0244-E0369-5mgSize: 5 mgDry Ice: NoHazardous: No

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CAT#:0244-E0369-5mgSize:5 mg

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

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CAS Number

265646-85-3

Chemical Information

NS3728

NS3728 is an orally active chloride channel blocker for the treatment of cancer.

CAS Number	265646-85-3
PubChem CID	71587684
IUPAC Name	1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]urea
Molecular Formula	C16H9BrF6N6O
Molecular Weight	495.18
XLogP	4.2
Topological Polar Surface Area	95.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Heavy Atom Count	30
Formal Charge	0
Complexity	586

SMILES

C1=CC(=C(C=C1Br)NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=NNN=N3

InChI

InChI=1S/C16H9BrF6N6O/c17-9-1-2-11(13-26-28-29-27-13)12(6-9)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)

InChIKey

OQRAKHDEGGGWQO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 265646-85-3

CID: 71587684

Formula: C16H9BrF6N6O

MW: 495.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	495.18
XLogP3	4.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	493.99254
Monoisotopic Mass	493.99254
Topological Polar Surface Area	95.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	586
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