MLN3126

CAT: 0013-GTR19185933-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19185933-03Size:100 mg

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

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Description

MLN3126

CAS Number

628300-71-0

Field of Research

Immunology & Inflammation, Infectious Disease & Virology, Pharmacology & Drug Discovery

Smiles

CC (C) Oc1ccc (cc1) S (=O) (=O) Nc1ccc (Cl) cc1C (=O) c1cc[n+] ([O-]) cc1

Molecular Formula

C21H19ClN2O5S

Molecular Weight

446.9

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

CID 58119034

CAS Number	628300-71-0
PubChem CID	58119034
IUPAC Name	N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
Molecular Formula	C21H19ClN2O5S
Molecular Weight	446.9
XLogP	3.7
Topological Polar Surface Area	106
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	30
Formal Charge	0
Complexity	667

SMILES

CC(C)OC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C21H19ClN2O5S/c1-14(2)29-17-4-6-18(7-5-17)30(27,28)23-20-8-3-16(22)13-19(20)21(25)15-9-11-24(26)12-10-15/h3-14,23H,1-2H3

InChIKey

YSCNTJOPTXIIJO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 628300-71-0

CID: 58119034

Formula: C21H19ClN2O5S

MW: 446.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	446.9
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	446.0703206
Monoisotopic Mass	446.0703206
Topological Polar Surface Area	106 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	667
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

Catalog	Name
BA5258-25	MLN3126