1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 1,4-dioxo-2,3-dihydronaphthalene-2-sulfonate;pyridine-3-carboxamide

2.1.2 InChI

InChI=1S/C11H10O5S.C6H6N2O/c1-16-17(14,15)10-6-9(12)7-4-2-3-5-8(7)11(10)13;7-6(9)5-2-1-3-8-4-5/h2-5,10H,6H2,1H3;1-4H,(H2,7,9)

2.1.3 InChI Key

RMXKVUXLGPLYON-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COS(=O)(=O)C1CC(=O)C2=CC=CC=C2C1=O.C1=CC(=CN=C1)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid50994369

2. W-104449

3. Methyl 1,4-dioxo-2,3-dihydronaphthalene-2-sulfonate,pyridine-3-carboxamide

4. Pyridine-3-carboximidic Acid--methyl 1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate (1/1)

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₆N₂O₆S
Molecular Weight	376.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	376.07290741 g/mol
Monoisotopic Mass	376.07290741 g/mol
Topological Polar Surface Area	142 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	547
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Methyl 1,4-Dioxo-2,3-Dihydronaphthalene-2-Sulfonate; Pyridine-3-Carboxamide