Sulfasalazine-d4

CAT: 1596-AR-S10985-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-S10985-01Size:10 Units

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CAS Number

1346606-50-5

Synonyms

(E) -2-hydroxy-5- ((4- (N- (pyridin-2-yl-d4) sulfamoyl) phenyl) diazenyl) benzoic acid

Molecular Formula

C18H10D4N4O5S

Molecular Weight

402.42

API Name

Sulfasalazine

Chemical Information

Sulfasalazine-d4

CAS Number	1346606-50-5
PubChem CID	136232973
IUPAC Name	2-hydroxy-5-[[4-[(3,4,5,6-tetradeuterio-2-pyridinyl)sulfamoyl]phenyl]diazenyl]benzoic acid
Molecular Formula	C18H14N4O5S
Molecular Weight	402.4
XLogP	-0.7
Topological Polar Surface Area	150
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	657

SMILES

[2H]C1=C(C(=NC(=C1[2H])NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)[2H])[2H]

InChI

InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/i1D,2D,3D,10D

InChIKey

NCEXYHBECQHGNR-ATCXJBGESA-N

Chemical Structure

2D Structure

CAS: 1346606-50-5

CID: 136232973

Formula: C18H14N4O5S

MW: 402.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	402.4
XLogP3	-0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	402.09359772
Monoisotopic Mass	402.09359772
Topological Polar Surface Area	150 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	657
Isotope Atom Count	4
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
TRC-S699089-25MG	Sulfasalazine-d4
A5770-5.1	Sulfasalazine