4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide

C25H22N4O6S — CID 2879270

IUPAC4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2C)ccc1/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H22N4O6S/c1-16-8-6-7-11-20(16)28-36(33,34)18-12-13-21(22(14-18)35-2)26-15-19-23(30)27-25(32)29(24(19)31)17-9-4-3-5-10-17/h3-15,28,31H,1-2H3,(H,27,30,32)/b26-15+
InChIKeyWSBZHDBWCGMJND-CVKSISIWSA-N
MW506.54 g/mol
LogP3.10
Rot. Bonds7

About 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide

4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide (PubChem CID 2879270) has the molecular formula C25H22N4O6S and a molecular weight of 506.54 g/mol. Its IUPAC name is 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
PubChem CID2879270
Molecular FormulaC25H22N4O6S
Molecular Weight506.54 g/mol
Exact Mass506.13
IUPAC Name4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2C)ccc1/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H22N4O6S/c1-16-8-6-7-11-20(16)28-36(33,34)18-12-13-21(22(14-18)35-2)26-15-19-23(30)27-25(32)29(24(19)31)17-9-4-3-5-10-17/h3-15,28,31H,1-2H3,(H,27,30,32)/b26-15+
InChIKeyWSBZHDBWCGMJND-CVKSISIWSA-N
XLogP3.10
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 137070678
4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 1002919
1-(4-fluorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844632
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844628
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 1377896
6-hydroxy-5-[(4-methoxy-2-nitrophenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2879727
3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide
CID 1104332
4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
CID 1226968
1-(4-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844616
6-hydroxy-1-(3-methylphenyl)-5-[[(2-methylphenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione
CID 136704981
5-[(2-aminophenyl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1414869
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891

Frequently Asked Questions

What is the IUPAC name of 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide (CID 2879270) is 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide?
The InChIKey is WSBZHDBWCGMJND-CVKSISIWSA-N. The full InChI is InChI=1S/C25H22N4O6S/c1-16-8-6-7-11-20(16)28-36(33,34)18-12-13-21(22(14-18)35-2)26-15-19-23(30)27-25(32)29(24(19)31)17-9-4-3-5-10-17/h3-15,28,31H,1-2H3,(H,27,30,32)/b26-15+.
What are the key properties of 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide?
4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide has a molecular weight of 506.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 2879270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).