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

C18H16N4O5S — CID 4115811

IUPAC4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H16N4O5S/c1-19-28(26,27)14-9-7-12(8-10-14)20-11-15-16(23)21-18(25)22(17(15)24)13-5-3-2-4-6-13/h2-11,19,24H,1H3,(H,21,23,25)/b20-11+
InChIKeyMSAMOLSWKCIQNX-RGVLZGJSSA-N
MW400.42 g/mol
LogP0.89
Rot. Bonds5

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

4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide (PubChem CID 4115811) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide
PubChem CID4115811
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H16N4O5S/c1-19-28(26,27)14-9-7-12(8-10-14)20-11-15-16(23)21-18(25)22(17(15)24)13-5-3-2-4-6-13/h2-11,19,24H,1H3,(H,21,23,25)/b20-11+
InChIKeyMSAMOLSWKCIQNX-RGVLZGJSSA-N
XLogP0.89
TPSA133.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 50.89
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-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide (CID 4115811) is 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide?
The InChIKey is MSAMOLSWKCIQNX-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-19-28(26,27)14-9-7-12(8-10-14)20-11-15-16(23)21-18(25)22(17(15)24)13-5-3-2-4-6-13/h2-11,19,24H,1H3,(H,21,23,25)/b20-11+.
What are the key properties of 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide?
4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 4115811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).