N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide

C23H20N4O6S — CID 58398247

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC3=C(C)C(=O)c4ccccc4C3=O)cc2)nc(OC)n1
InChIInChI=1S/C23H20N4O6S/c1-13-20(22(29)17-7-5-4-6-16(17)21(13)28)24-14-8-10-15(11-9-14)34(30,31)27-18-12-19(32-2)26-23(25-18)33-3/h4-12,24H,1-3H3,(H,25,26,27)
InChIKeyPGNLECWIICSWTH-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.06
Rot. Bonds7

About N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide

N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide (PubChem CID 58398247) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide
PubChem CID58398247
Molecular FormulaC23H20N4O6S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC3=C(C)C(=O)c4ccccc4C3=O)cc2)nc(OC)n1
InChIInChI=1S/C23H20N4O6S/c1-13-20(22(29)17-7-5-4-6-16(17)21(13)28)24-14-8-10-15(11-9-14)34(30,31)27-18-12-19(32-2)26-23(25-18)33-3/h4-12,24H,1-3H3,(H,25,26,27)
InChIKeyPGNLECWIICSWTH-UHFFFAOYSA-N
XLogP3.06
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-methylphthalazin-1-yl)amino]benzenesulfonamide
CID 25041756
N-(2,6-dimethoxypyrimidin-4-yl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22203987
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22203968
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,4-dimethoxybenzenesulfonamide
CID 22203970
N-(2,6-dimethoxypyrimidin-4-yl)-4-(2,5-dioxopyrrol-1-yl)benzenesulfonamide
CID 1116833
4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide;silver
CID 118386705
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 25047643
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 4985480
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-pyridin-4-ylthiourea
CID 134129947
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 25044682

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide (CID 58398247) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(NC3=C(C)C(=O)c4ccccc4C3=O)cc2)nc(OC)n1.
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide?
The InChIKey is PGNLECWIICSWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-13-20(22(29)17-7-5-4-6-16(17)21(13)28)24-14-8-10-15(11-9-14)34(30,31)27-18-12-19(32-2)26-23(25-18)33-3/h4-12,24H,1-3H3,(H,25,26,27).
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide?
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide has a molecular weight of 480.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 58398247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).