N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide

C22H18N4O5S — CID 91447062

IUPACN-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide
SMILESCOc1cnc(NS(=O)(=O)c2ccc(/N=C3/C(=O)c4ccccc4C(=O)C3C)cc2)nc1
InChIInChI=1S/C22H18N4O5S/c1-13-19(21(28)18-6-4-3-5-17(18)20(13)27)25-14-7-9-16(10-8-14)32(29,30)26-22-23-11-15(31-2)12-24-22/h3-13H,1-2H3,(H,23,24,26)/b25-19+
InChIKeyUFDSZVVGRXMZHA-NCELDCMTSA-N
MW450.48 g/mol
LogP3.07
Rot. Bonds5

About N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide

N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide (PubChem CID 91447062) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide
PubChem CID91447062
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC NameN-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide
SMILESCOc1cnc(NS(=O)(=O)c2ccc(/N=C3/C(=O)c4ccccc4C(=O)C3C)cc2)nc1
InChIInChI=1S/C22H18N4O5S/c1-13-19(21(28)18-6-4-3-5-17(18)20(13)27)25-14-7-9-16(10-8-14)32(29,30)26-22-23-11-15(31-2)12-24-22/h3-13H,1-2H3,(H,23,24,26)/b25-19+
InChIKeyUFDSZVVGRXMZHA-NCELDCMTSA-N
XLogP3.07
TPSA127.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide
CID 123769723
4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate
CID 45052589
2-(benzenesulfonamido)-N-(3-methoxyphenyl)pyrimidine-5-carboximidate
CID 2228451
N-(5-propoxypyrimidin-2-yl)benzenesulfonamide
CID 23275504
2-chloro-N-[4-[(5-methoxypyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 132531856
4-[[(2S,3R)-2,4-dihydroxy-3-[(1S)-1-hydroxy-2-oxoethoxy]butylidene]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CID 10094770
4-amino-2,3,5,6-tetradeuterio-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CID 46782959
4-(5-formylfuran-2-yl)-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CID 169336206
N-(5-methoxypyrimidin-2-yl)methanesulfonamide
CID 130651908
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide
CID 90845231
N-(5-methoxypyrimidin-2-yl)-3-propanoylbenzenesulfonamide
CID 122157515
N-[2-[2-(1-hydroxyethyl)phenyl]phenyl]-4-methoxybenzenesulfonamide
CID 69255044

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide?
The IUPAC name of N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide (CID 91447062) is N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide.
What is the SMILES notation for N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide?
The canonical SMILES for N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide is COc1cnc(NS(=O)(=O)c2ccc(/N=C3/C(=O)c4ccccc4C(=O)C3C)cc2)nc1.
What is the InChIKey of N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide?
The InChIKey is UFDSZVVGRXMZHA-NCELDCMTSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-13-19(21(28)18-6-4-3-5-17(18)20(13)27)25-14-7-9-16(10-8-14)32(29,30)26-22-23-11-15(31-2)12-24-22/h3-13H,1-2H3,(H,23,24,26)/b25-19+.
What are the key properties of N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide?
N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide has a molecular weight of 450.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxypyrimidin-2-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-ylidene)amino]benzenesulfonamide is sourced from PubChem (CID 91447062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).