4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

C21H25N4O6PS — CID 176509168

IUPAC4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCCOP(=O)(OCC)C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(O)c1
InChIInChI=1S/C21H25N4O6PS/c1-3-30-32(27,31-4-2)20(16-7-5-8-18(26)15-16)24-17-9-11-19(12-10-17)33(28,29)25-21-22-13-6-14-23-21/h5-15,20,24,26H,3-4H2,1-2H3,(H,22,23,25)
InChIKeyZEWKZSZXMCODTI-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.36
Rot. Bonds11

About 4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 176509168) has the molecular formula C21H25N4O6PS and a molecular weight of 492.49 g/mol. Its IUPAC name is 4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID176509168
Molecular FormulaC21H25N4O6PS
Molecular Weight492.49 g/mol
Exact Mass492.12
IUPAC Name4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCCOP(=O)(OCC)C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(O)c1
InChIInChI=1S/C21H25N4O6PS/c1-3-30-32(27,31-4-2)20(16-7-5-8-18(26)15-16)24-17-9-11-19(12-10-17)33(28,29)25-21-22-13-6-14-23-21/h5-15,20,24,26H,3-4H2,1-2H3,(H,22,23,25)
InChIKeyZEWKZSZXMCODTI-UHFFFAOYSA-N
XLogP4.36
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-phenylbenzenesulfonamide
CID 176509176
N-[4-[[diethoxyphosphoryl(phenyl)methyl]sulfamoyl]phenyl]acetamide
CID 74225952
4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 141204422
4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 141204349
2,4-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 19683803
2,2-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 4185684
3,5-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2597997
3,3-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1164323
3-(propanoylamino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 6493247
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
4-(1-aminoethyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 43111211
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43907900

Frequently Asked Questions

What is the IUPAC name of 4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 176509168) is 4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is CCOP(=O)(OCC)C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(O)c1.
What is the InChIKey of 4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is ZEWKZSZXMCODTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4O6PS/c1-3-30-32(27,31-4-2)20(16-7-5-8-18(26)15-16)24-17-9-11-19(12-10-17)33(28,29)25-21-22-13-6-14-23-21/h5-15,20,24,26H,3-4H2,1-2H3,(H,22,23,25).
What are the key properties of 4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 492.49 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 176509168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).