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Sulfamerazine-13C6

CAT: 0572-TRC-S689009-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S689009-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1196157-80-8
Synonyms
Benzene-1,2,3,4,5,6-13C6-sulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-
Hazard Statement
No Data Available
Smiles
Cc1ccnc(NS(=O)(=O)[13c]2[13cH][13cH][13c](N)[13cH][13cH]2)n1
Molecular Formula
13C6 C5 H12 N4 O2 S
Molecular Weight
270.2595
InChI
InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/i2+1,3+1,4+1,5+1,9+1,10+1
Additionnal Information
IUPAC name: 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-triene-1-sulfonamide
Shipping Conditions
Room Temperature

Chemical Information

4-Amino-N-(4-methylpyrimidin-2-yl)(~13~C_6_)benzene-1-sulfonamide
CAS Number1196157-80-8
PubChem CID71312514
IUPAC Name4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
Molecular FormulaC11H12N4O2S
Molecular Weight270.26
XLogP0.1
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity360
SMILES
CC1=NC(=NC=C1)NS(=O)(=O)[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)N
InChI
InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/i2+1,3+1,4+1,5+1,9+1,10+1
InChIKey
QPPBRPIAZZHUNT-PBZDKDNVSA-N
Chemical Structure
2D Structure
2D structure of 4-Amino-N-(4-methylpyrimidin-2-yl)(~13~C_6_)benzene-1-sulfonamide
CAS: 1196157-80-8
CID: 71312514
Formula: C11H12N4O2S
MW: 270.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.26
XLogP30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass270.08822582
Monoisotopic Mass270.08822582
Topological Polar Surface Area106 Ų
Heavy Atom Count18
Formal Charge0
Complexity360
Isotope Atom Count6
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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