N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide

C21H16N2O4S — CID 3853066

IUPACN-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide
SMILESCN(Cc1cccnc1)S(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16N2O4S/c1-23(13-14-6-5-11-22-12-14)28(26,27)18-10-4-9-17-19(18)21(25)16-8-3-2-7-15(16)20(17)24/h2-12H,13H2,1H3
InChIKeyWECFARHZMMEJKQ-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.68
Rot. Bonds4

About N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide

N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide (PubChem CID 3853066) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide
PubChem CID3853066
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC NameN-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide
SMILESCN(Cc1cccnc1)S(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16N2O4S/c1-23(13-14-6-5-11-22-12-14)28(26,27)18-10-4-9-17-19(18)21(25)16-8-3-2-7-15(16)20(17)24/h2-12H,13H2,1H3
InChIKeyWECFARHZMMEJKQ-UHFFFAOYSA-N
XLogP2.68
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86922552
2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
CID 43471408
N-methyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 58150961
N-methyl-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 47121805
2-hydrazinyl-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-sulfonamide
CID 43563717
2-amino-N,4,5-trimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 43563351
4-chloro-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 47103942
N-ethyl-N-[methyl(pyridin-3-ylmethyl)sulfamoyl]ethanamine
CID 86916823
5-amino-2,4-difluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 43563355
4-bromo-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 116528118
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 79178544
(3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate
CID 57322853

Frequently Asked Questions

What is the IUPAC name of N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide?
The IUPAC name of N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide (CID 3853066) is N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide.
What is the SMILES notation for N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide?
The canonical SMILES for N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide is CN(Cc1cccnc1)S(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide?
The InChIKey is WECFARHZMMEJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-23(13-14-6-5-11-22-12-14)28(26,27)18-10-4-9-17-19(18)21(25)16-8-3-2-7-15(16)20(17)24/h2-12H,13H2,1H3.
What are the key properties of N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide?
N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide has a molecular weight of 392.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9,10-dioxo-N-(pyridin-3-ylmethyl)anthracene-1-sulfonamide is sourced from PubChem (CID 3853066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).