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4-amino-N-(1,3-thiazol-2-yl)(1,2,3,4,5,6-13C6)benzene-1-sulfonamide
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ChemBase ID:
157484
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Molecular Formular:
C9H9N3O2S2
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Molecular Mass:
261.27258903
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Monoisotopic Mass:
261.03374757
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SMILES and InChIs
SMILES:
c1csc(n1)NS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
Canonical SMILES:
N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Nc1nccs1
InChI:
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)/i1+1,2+1,3+1,4+1,7+1,8+1
InChIKey:
JNMRHUJNCSQMMB-UQUYMPKGSA-N
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Cite this record
CBID:157484 http://www.chembase.cn/molecule-157484.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-amino-N-(1,3-thiazol-2-yl)(1,2,3,4,5,6-13C6)benzene-1-sulfonamide
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IUPAC Traditional name
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4-amino-N-(1,3-thiazol-2-yl)(1,2,3,4,5,6-13C6)benzenesulfonamide
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Synonyms
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4-Amino-N-(2-thiazolyl)benzene-13C6-sulfonamide
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N1-(2-Thiazolyl)sulfanilamide-13C6
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Sulfathiazole-(phenyl-13C6)
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4-氨基-N-(2-噻唑基)苯-13C6-磺酰胺
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N1-(2-噻唑基)磺胺-13C6
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磺胺噻唑-苯基-13C6
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.9284616
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.96082556
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LogD (pH = 7.4)
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0.50352055
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Log P
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0.9750279
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Molar Refractivity
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62.2723 cm3
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Polarizability
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24.194004 Å3
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Polar Surface Area
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85.08 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent