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

C23H21N5O5S2 — CID 164616282

IUPACN-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c1
InChIInChI=1S/C23H21N5O5S2/c1-32-17-7-10-21(33-2)15(12-17)14-25-26-23(29)19-13-20(22-4-3-11-34-22)28(27-19)16-5-8-18(9-6-16)35(24,30)31/h3-14H,1-2H3,(H,26,29)(H2,24,30,31)/b25-14-
InChIKeyCJBXRORBSQZMQI-QFEZKATASA-N
MW511.59 g/mol
LogP3.03
Rot. Bonds8

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

N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 164616282) has the molecular formula C23H21N5O5S2 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID164616282
Molecular FormulaC23H21N5O5S2
Molecular Weight511.59 g/mol
Exact Mass511.10
IUPAC NameN-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c1
InChIInChI=1S/C23H21N5O5S2/c1-32-17-7-10-21(33-2)15(12-17)14-25-26-23(29)19-13-20(22-4-3-11-34-22)28(27-19)16-5-8-18(9-6-16)35(24,30)31/h3-14H,1-2H3,(H,26,29)(H2,24,30,31)/b25-14-
InChIKeyCJBXRORBSQZMQI-QFEZKATASA-N
XLogP3.03
TPSA137.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 164616282) is N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is COc1ccc(OC)c(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c1.
What is the InChIKey of N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is CJBXRORBSQZMQI-QFEZKATASA-N. The full InChI is InChI=1S/C23H21N5O5S2/c1-32-17-7-10-21(33-2)15(12-17)14-25-26-23(29)19-13-20(22-4-3-11-34-22)28(27-19)16-5-8-18(9-6-16)35(24,30)31/h3-14H,1-2H3,(H,26,29)(H2,24,30,31)/b25-14-.
What are the key properties of N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 164616282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).