N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide

C22H24N4O5S — CID 2251509

IUPACN,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)c(C)c1
InChIInChI=1S/C22H24N4O5S/c1-4-25(5-2)32(30,31)17-11-12-19(15(3)13-17)23-14-18-20(27)24-22(29)26(21(18)28)16-9-7-6-8-10-16/h6-14,28H,4-5H2,1-3H3,(H,24,27,29)/b23-14+
InChIKeyVZIRTYHPTXSBRK-OEAKJJBVSA-N
MW456.52 g/mol
LogP2.32
Rot. Bonds7

About N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide

N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide (PubChem CID 2251509) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide
PubChem CID2251509
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)c(C)c1
InChIInChI=1S/C22H24N4O5S/c1-4-25(5-2)32(30,31)17-11-12-19(15(3)13-17)23-14-18-20(27)24-22(29)26(21(18)28)16-9-7-6-8-10-16/h6-14,28H,4-5H2,1-3H3,(H,24,27,29)/b23-14+
InChIKeyVZIRTYHPTXSBRK-OEAKJJBVSA-N
XLogP2.32
TPSA124.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.32
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]-3-methylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide (CID 2251509) is N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)c(C)c1.
What is the InChIKey of N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide?
The InChIKey is VZIRTYHPTXSBRK-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-4-25(5-2)32(30,31)17-11-12-19(15(3)13-17)23-14-18-20(27)24-22(29)26(21(18)28)16-9-7-6-8-10-16/h6-14,28H,4-5H2,1-3H3,(H,24,27,29)/b23-14+.
What are the key properties of N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide?
N,N-diethyl-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]-3-methylbenzenesulfonamide has a molecular weight of 456.52 g/mol, XLogP of 2.32, 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]-3-methylbenzenesulfonamide is sourced from PubChem (CID 2251509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).