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CAS 1159977-27-1
PharmaCompass
  • Chemistry
CAS 1159977-27-1
Also known as: 4-desmethoxypropoxyl-4-chloro rabeprazole sulfone, 1159977-27-1, 2-[(4-chloro-3-methylpyridin-2-yl)methanesulfonyl]-1h-1,3-benzodiazole, Schembl12898036, Ctk8f5901, Dtxsid30675801
Molecular Formula
C14H12ClN3O2S
Molecular Weight
321.779  g/mol
InChI Key
ACKATQAAEKWYKV-UHFFFAOYSA-N

1 2D Structure

CAS 1159977-27-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[(4-chloro-3-methylpyridin-2-yl)methylsulfonyl]-1H-benzimidazole
2.1.2 InChI
InChI=1S/C14H12ClN3O2S/c1-9-10(15)6-7-16-13(9)8-21(19,20)14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)
2.1.3 InChI Key
ACKATQAAEKWYKV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 4-desmethoxypropoxyl-4-chloro Rabeprazole Sulfone

2. 1159977-27-1

3. 2-[(4-chloro-3-methylpyridin-2-yl)methanesulfonyl]-1h-1,3-benzodiazole

4. Schembl12898036

5. Ctk8f5901

6. Dtxsid30675801

7. Zinc35643785

8. 2-[(4-chloro-3-methylpyridin-2-yl)methanesulfonyl]-1h-benzimidazole

9. 2-[[(4-chloro-3-methyl-2-pyridinyl)methyl]sulfonyl-1h-benzimidazole

2.3 Create Date
2010-07-26
3 Chemical and Physical Properties
Molecular Weight 321.779 g/mol
Molecular Formula C14H12ClN3O2S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass321.034 g/mol
Monoisotopic Mass321.034 g/mol
Topological Polar Surface Area84.1 A^2
Heavy Atom Count21
Formal Charge0
Complexity467
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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