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

C18H16N4O5S — CID 1087262

IUPAC4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
SMILESCc1cccc(-n2c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H16N4O5S/c1-11-3-2-4-13(9-11)22-17(24)15(16(23)21-18(22)25)10-20-12-5-7-14(8-6-12)28(19,26)27/h2-10,24H,1H3,(H2,19,26,27)(H,21,23,25)/b20-10+
InChIKeyMMWNJIXSUOQQLD-KEBDBYFISA-N
MW400.42 g/mol
LogP0.94
Rot. Bonds4

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

4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide (PubChem CID 1087262) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
PubChem CID1087262
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
SMILESCc1cccc(-n2c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H16N4O5S/c1-11-3-2-4-13(9-11)22-17(24)15(16(23)21-18(22)25)10-20-12-5-7-14(8-6-12)28(19,26)27/h2-10,24H,1H3,(H2,19,26,27)(H,21,23,25)/b20-10+
InChIKeyMMWNJIXSUOQQLD-KEBDBYFISA-N
XLogP0.94
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 50.94
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]benzenesulfonamide?
The IUPAC name of 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide (CID 1087262) is 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide is Cc1cccc(-n2c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)[nH]c2=O)c1.
What is the InChIKey of 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide?
The InChIKey is MMWNJIXSUOQQLD-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-11-3-2-4-13(9-11)22-17(24)15(16(23)21-18(22)25)10-20-12-5-7-14(8-6-12)28(19,26)27/h2-10,24H,1H3,(H2,19,26,27)(H,21,23,25)/b20-10+.
What are the key properties of 4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide?
4-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 0.94, 4 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]benzenesulfonamide is sourced from PubChem (CID 1087262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).