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

C21H22N4O5S — CID 2879271

IUPACN,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H22N4O5S/c1-3-24(4-2)31(29,30)17-12-10-15(11-13-17)22-14-18-19(26)23-21(28)25(20(18)27)16-8-6-5-7-9-16/h5-14,27H,3-4H2,1-2H3,(H,23,26,28)/b22-14+
InChIKeyFWIOZXUHBWVKIA-HYARGMPZSA-N
MW442.50 g/mol
LogP2.01
Rot. Bonds7

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

N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide (PubChem CID 2879271) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide
PubChem CID2879271
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H22N4O5S/c1-3-24(4-2)31(29,30)17-12-10-15(11-13-17)22-14-18-19(26)23-21(28)25(20(18)27)16-8-6-5-7-9-16/h5-14,27H,3-4H2,1-2H3,(H,23,26,28)/b22-14+
InChIKeyFWIOZXUHBWVKIA-HYARGMPZSA-N
XLogP2.01
TPSA124.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
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 N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide (CID 2879271) is N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide?
The InChIKey is FWIOZXUHBWVKIA-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-3-24(4-2)31(29,30)17-12-10-15(11-13-17)22-14-18-19(26)23-21(28)25(20(18)27)16-8-6-5-7-9-16/h5-14,27H,3-4H2,1-2H3,(H,23,26,28)/b22-14+.
What are the key properties of N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide?
N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 2879271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).