4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide

C19H18N4O5S — CID 1087263

IUPAC4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3cccc(C)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H18N4O5S/c1-12-4-3-5-14(10-12)23-18(25)16(17(24)22-19(23)26)11-21-13-6-8-15(9-7-13)29(27,28)20-2/h3-11,20,25H,1-2H3,(H,22,24,26)/b21-11+
InChIKeyLTCTZTDPMCFNDO-SRZZPIQSSA-N
MW414.44 g/mol
LogP1.20
Rot. Bonds5

About 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide

4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide (PubChem CID 1087263) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide
PubChem CID1087263
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3cccc(C)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H18N4O5S/c1-12-4-3-5-14(10-12)23-18(25)16(17(24)22-19(23)26)11-21-13-6-8-15(9-7-13)29(27,28)20-2/h3-11,20,25H,1-2H3,(H,22,24,26)/b21-11+
InChIKeyLTCTZTDPMCFNDO-SRZZPIQSSA-N
XLogP1.20
TPSA133.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.20
H-Bond Donors ≤ 53
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-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide (CID 1087263) is 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3cccc(C)c3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide?
The InChIKey is LTCTZTDPMCFNDO-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-12-4-3-5-14(10-12)23-18(25)16(17(24)22-19(23)26)11-21-13-6-8-15(9-7-13)29(27,28)20-2/h3-11,20,25H,1-2H3,(H,22,24,26)/b21-11+.
What are the key properties of 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide?
4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide has a molecular weight of 414.44 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 1087263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).