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Chemistry

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Also known as: Sulcardine sulfate anhydrous, Hbi-3000, 4ndn0njz62, 343935-61-5, Benzenesulfonamide, n-((4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)phenyl)methyl)-4-methoxy-, sulfate (1:1), Unii-4ndn0njz62
Molecular Formula
C24H35N3O8S2
Molecular Weight
557.7  g/mol
InChI Key
BQCSIJGCWZAHPG-UHFFFAOYSA-N
FDA UNII
4NDN0NJZ62

Sulcardine Sulfate
1 2D Structure

Sulcardine Sulfate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-methoxybenzenesulfonamide;sulfuric acid
2.1.2 InChI
InChI=1S/C24H33N3O4S.H2O4S/c1-31-22-6-8-23(9-7-22)32(29,30)25-16-19-14-20(17-26-10-2-3-11-26)24(28)21(15-19)18-27-12-4-5-13-27;1-5(2,3)4/h6-9,14-15,25,28H,2-5,10-13,16-18H2,1H3;(H2,1,2,3,4)
2.1.3 InChI Key
BQCSIJGCWZAHPG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC(=C(C(=C2)CN3CCCC3)O)CN4CCCC4.OS(=O)(=O)O
2.2 Other Identifiers
2.2.1 UNII
4NDN0NJZ62
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Hbi-3000

2.3.2 Depositor-Supplied Synonyms

1. Sulcardine Sulfate Anhydrous

2. Hbi-3000

3. 4ndn0njz62

4. 343935-61-5

5. Benzenesulfonamide, N-((4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)phenyl)methyl)-4-methoxy-, Sulfate (1:1)

6. Unii-4ndn0njz62

7. Chembl4594410

8. Schembl19134053

9. 343935-61-5 (sulfate)

10. N-(4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)benzyl)-4-methoxybenzenesulfonamide Sulfate

11. N-[[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-methoxybenzenesulfonamide;sulfuric Acid

2.4 Create Date
2007-04-23
3 Chemical and Physical Properties
Molecular Weight 557.7 g/mol
Molecular Formula C24H35N3O8S2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass557.18655743 g/mol
Monoisotopic Mass557.18655743 g/mol
Topological Polar Surface Area174 Ų
Heavy Atom Count37
Formal Charge0
Complexity719
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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