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Venetoclax Impurity 27

CAT: 1299-RM-V051427-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V051427-01Size:10 mg
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CAS Number
1228779-96-1
Synonyms
3-nitro-4- (((tetrahydro-2H-pyran-4-yl) methyl) amino) benzenesulfonamide
Molecular Formula
C12H17N3O5S
Molecular Weight
315.34
Target Alternative Name
Venetoclax
Product Name Synonym
3-nitro-4- (((tetrahydro-2H-pyran-4-yl) methyl) amino) benzenesulfonamide

Chemical Information

3-Nitro-4-(((tetrahydro-2H-pyran-4-yl) methyl)amino) benzene sulfonamide
CAS Number1228779-96-1
PubChem CID57474953
IUPAC Name3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide
Molecular FormulaC12H17N3O5S
Molecular Weight315.35
XLogP1.4
Topological Polar Surface Area136
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity452
SMILES
C1COCCC1CNC2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C12H17N3O5S/c13-21(18,19)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19)
InChIKey
HNQRHNYBVWICKB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Nitro-4-(((tetrahydro-2H-pyran-4-yl) methyl)amino) benzene sulfonamide
CAS: 1228779-96-1
CID: 57474953
Formula: C12H17N3O5S
MW: 315.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.35
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass315.08889182
Monoisotopic Mass315.08889182
Topological Polar Surface Area136 Ų
Heavy Atom Count21
Formal Charge0
Complexity452
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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