(Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide

C21H20N6O4S — CID 135909652

IUPAC(Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide
SMILESC/C(O)=C(\C=N\Nc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H20N6O4S/c1-15(28)19(14-24-26-17-6-3-2-4-7-17)20(29)25-16-8-10-18(11-9-16)32(30,31)27-21-22-12-5-13-23-21/h2-14,26,28H,1H3,(H,25,29)(H,22,23,27)/b19-15-,24-14+
InChIKeyVVQABDXCUACOLC-JBNVIZHLSA-N
MW452.50 g/mol
LogP3.15
Rot. Bonds8

About (Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide

(Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide (PubChem CID 135909652) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide
PubChem CID135909652
Molecular FormulaC21H20N6O4S
Molecular Weight452.50 g/mol
Exact Mass452.13
IUPAC Name(Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide
SMILESC/C(O)=C(\C=N\Nc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H20N6O4S/c1-15(28)19(14-24-26-17-6-3-2-4-7-17)20(29)25-16-8-10-18(11-9-16)32(30,31)27-21-22-12-5-13-23-21/h2-14,26,28H,1H3,(H,25,29)(H,22,23,27)/b19-15-,24-14+
InChIKeyVVQABDXCUACOLC-JBNVIZHLSA-N
XLogP3.15
TPSA145.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-3-phenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1314273
2,3-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 2937591
2-methyl-2-phenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 34947849
2-phenoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 3148025
2,2-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 4185684
N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]benzamide
CID 1179236
3,3-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1164323
2-methoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 700857
4-oxo-4-phenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 12042500
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
(Z)-3-hydroxy-N-phenyl-2-(phenyliminomethyl)but-2-enamide
CID 135427204
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide?
The IUPAC name of (Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide (CID 135909652) is (Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide.
What is the SMILES notation for (Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide?
The canonical SMILES for (Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide is C/C(O)=C(\C=N\Nc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of (Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide?
The InChIKey is VVQABDXCUACOLC-JBNVIZHLSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-15(28)19(14-24-26-17-6-3-2-4-7-17)20(29)25-16-8-10-18(11-9-16)32(30,31)27-21-22-12-5-13-23-21/h2-14,26,28H,1H3,(H,25,29)(H,22,23,27)/b19-15-,24-14+.
What are the key properties of (Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide?
(Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide has a molecular weight of 452.50 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]but-2-enamide is sourced from PubChem (CID 135909652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).