4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide

C20H20N4O5S — CID 3119711

IUPAC4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H20N4O5S/c1-13-4-8-15(9-5-13)24-19(26)17(18(25)22-20(24)27)12-21-14-6-10-16(11-7-14)30(28,29)23(2)3/h4-12,26H,1-3H3,(H,22,25,27)/b21-12+
InChIKeyIPEQVUPYNZCSGA-CIAFOILYSA-N
MW428.47 g/mol
LogP1.54
Rot. Bonds5

About 4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide

4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 3119711) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
PubChem CID3119711
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H20N4O5S/c1-13-4-8-15(9-5-13)24-19(26)17(18(25)22-20(24)27)12-21-14-6-10-16(11-7-14)30(28,29)23(2)3/h4-12,26H,1-3H3,(H,22,25,27)/b21-12+
InChIKeyIPEQVUPYNZCSGA-CIAFOILYSA-N
XLogP1.54
TPSA124.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide (CID 3119711) is 4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide is Cc1ccc(-n2c(O)c(/C=N/c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IPEQVUPYNZCSGA-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-13-4-8-15(9-5-13)24-19(26)17(18(25)22-20(24)27)12-21-14-6-10-16(11-7-14)30(28,29)23(2)3/h4-12,26H,1-3H3,(H,22,25,27)/b21-12+.
What are the key properties of 4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 428.47 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 3119711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).