Sulcardine Sulfate

Synopsis, 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

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 Formula	C₂₄H₃₅N₃O₈S₂
Molecular Weight	557.7 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	557.18655743 g/mol
Monoisotopic Mass	557.18655743 g/mol
Topological Polar Surface Area	174 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	719
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2