N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide

C22H19N5O4S2 — CID 164625327

IUPACN-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C22H19N5O4S2/c1-31-17-8-4-15(5-9-17)14-24-25-22(28)19-13-20(21-3-2-12-32-21)27(26-19)16-6-10-18(11-7-16)33(23,29)30/h2-14H,1H3,(H,25,28)(H2,23,29,30)/b24-14-
InChIKeyZRLIZVSPUSMCDS-OYKKKHCWSA-N
MW481.56 g/mol
LogP3.02
Rot. Bonds7

About N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide

N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 164625327) has the molecular formula C22H19N5O4S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID164625327
Molecular FormulaC22H19N5O4S2
Molecular Weight481.56 g/mol
Exact Mass481.09
IUPAC NameN-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C22H19N5O4S2/c1-31-17-8-4-15(5-9-17)14-24-25-22(28)19-13-20(21-3-2-12-32-21)27(26-19)16-6-10-18(11-7-16)33(23,29)30/h2-14H,1H3,(H,25,28)(H2,23,29,30)/b24-14-
InChIKeyZRLIZVSPUSMCDS-OYKKKHCWSA-N
XLogP3.02
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 164625327) is N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is COc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is ZRLIZVSPUSMCDS-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H19N5O4S2/c1-31-17-8-4-15(5-9-17)14-24-25-22(28)19-13-20(21-3-2-12-32-21)27(26-19)16-6-10-18(11-7-16)33(23,29)30/h2-14H,1H3,(H,25,28)(H2,23,29,30)/b24-14-.
What are the key properties of N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 164625327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).