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

C20H20N4O6S — CID 137070426

IUPACN-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCCOc1ccc(-n2c(O)c(C=NNS(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H20N4O6S/c1-3-30-15-8-6-14(7-9-15)24-19(26)17(18(25)22-20(24)27)12-21-23-31(28,29)16-10-4-13(2)5-11-16/h4-12,23,26H,3H2,1-2H3,(H,22,25,27)
InChIKeyOWTOJHULWQIKGV-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.25
Rot. Bonds7

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

N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 137070426) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID137070426
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC NameN-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCCOc1ccc(-n2c(O)c(C=NNS(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H20N4O6S/c1-3-30-15-8-6-14(7-9-15)24-19(26)17(18(25)22-20(24)27)12-21-23-31(28,29)16-10-4-13(2)5-11-16/h4-12,23,26H,3H2,1-2H3,(H,22,25,27)
InChIKeyOWTOJHULWQIKGV-UHFFFAOYSA-N
XLogP1.25
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135440877
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 135469735
1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137069897
1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 137070403
methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3524524
4-ethoxy-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzenesulfonamide
CID 9078234
4-ethoxy-N-[(4-fluorophenyl)methylideneamino]benzenesulfonamide
CID 2643152
4-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 6910172
4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide
CID 2643211
1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 5104980
1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485078
4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 135614386

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide (CID 137070426) is N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide is CCOc1ccc(-n2c(O)c(C=NNS(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is OWTOJHULWQIKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-3-30-15-8-6-14(7-9-15)24-19(26)17(18(25)22-20(24)27)12-21-23-31(28,29)16-10-4-13(2)5-11-16/h4-12,23,26H,3H2,1-2H3,(H,22,25,27).
What are the key properties of N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide?
N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 444.47 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 137070426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).